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52671-12-2 molecular structure
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6-amino-N-{1-[(5-carbamimidamido-1-{2-[(carbamoylmethyl)carbamoyl]pyrrolidin-1-yl}-1-oxopentan-2-yl)carbamoyl]-3-methylbutyl}-2-[2-(3-hydroxy-2-{2-[3-(1H-imidazol-5-yl)-2-[(5-oxopyrrolidin-2-yl)formamido]propanamido]-3-(1H-indol-3-yl)propanamido}propanamido)-3-(4-hydroxyphenyl)propanamido]hexanamide

ChemBase ID: 131188
Molecular Formular: C59H84N18O13
Molecular Mass: 1253.41106
Monoisotopic Mass: 1252.64652484
SMILES and InChIs

SMILES:
CC(C)CC(C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)NCC(=O)N)NC(=O)C(CCCCN)NC(=O)C(Cc1ccc(cc1)O)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1
Canonical SMILES:
NCCCCC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NCC(=O)N)CCCNC(=N)N)CC(C)C)NC(=O)C(NC(=O)C(NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(NC(=O)C1CCC(=O)N1)Cc1[nH]cnc1)CO)Cc1ccc(cc1)O
InChI:
InChI=1S/C59H84N18O13/c1-32(2)23-42(52(84)71-41(12-7-21-65-59(62)63)58(90)77-22-8-13-47(77)57(89)67-29-48(61)80)72-50(82)39(11-5-6-20-60)70-53(85)43(24-33-14-16-36(79)17-15-33)73-56(88)46(30-78)76-54(86)44(25-34-27-66-38-10-4-3-9-37(34)38)74-55(87)45(26-35-28-64-31-68-35)75-51(83)40-18-19-49(81)69-40/h3-4,9-10,14-17,27-28,31-32,39-47,66,78-79H,5-8,11-13,18-26,29-30,60H2,1-2H3,(H2,61,80)(H,64,68)(H,67,89)(H,69,81)(H,70,85)(H,71,84)(H,72,82)(H,73,88)(H,74,87)(H,75,83)(H,76,86)(H4,62,63,65)
InChIKey:
HOWBSMILMYIFKQ-UHFFFAOYSA-N

Cite this record

CBID:131188 http://www.chembase.cn/molecule-131188.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-amino-N-{1-[(5-carbamimidamido-1-{2-[(carbamoylmethyl)carbamoyl]pyrrolidin-1-yl}-1-oxopentan-2-yl)carbamoyl]-3-methylbutyl}-2-[2-(3-hydroxy-2-{2-[3-(1H-imidazol-5-yl)-2-[(5-oxopyrrolidin-2-yl)formamido]propanamido]-3-(1H-indol-3-yl)propanamido}propanamido)-3-(4-hydroxyphenyl)propanamido]hexanamide
IUPAC Traditional name
6-amino-N-[1-({5-carbamimidamido-1-[2-(carbamoylmethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl}carbamoyl)-3-methylbutyl]-2-[2-(3-hydroxy-2-{2-[3-(3H-imidazol-4-yl)-2-[(5-oxopyrrolidin-2-yl)formamido]propanamido]-3-(1H-indol-3-yl)propanamido}propanamido)-3-(4-hydroxyphenyl)propanamido]hexanamide
Synonyms
[D-Lys6]-LH-RH
CAS Number
52671-12-2
MDL Number
MFCD00133504
PubChem SID
24896386
162225466
PubChem CID
5176735

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
L5022 external link Add to cart Please log in.
Data Source Data ID
PubChem 5176735 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.414195  H Acceptors 18 
H Donor 18  LogD (pH = 5.5) -11.280696 
LogD (pH = 7.4) -10.113745  Log P -6.0431447 
Molar Refractivity 334.6042 cm3 Polarizability 126.71122 Å3
Polar Surface Area 498.15 Å2 Rotatable Bonds 35 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Apperance
powder expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
60 expand Show data source
Safety Statements
53-22-36/37/39-45 expand Show data source
GHS Pictograms
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H360 expand Show data source
GHS Precautionary statements
P201-P308 + P313 expand Show data source
Personal Protective Equipment
Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
Storage Temperature
-20°C expand Show data source
Gene Information
human ... GNRH1(2796) expand Show data source
Purity
≥95% (HPLC) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - L5022 external link
Amino Acid Sequence
pGlu-His-Trp-Ser-Tyr-D-Lys-Leu-Arg-Pro-Gly-NH2
Biochem/physiol Actions
LH-RH agonist. It has been conjugated to cytotoxic compounds such as methotrexate (MTX), doxorubicin (DOX), and glutaryl-2-(hydroxymethyl)anthraquinone (G-HMAQ), and together with other conjugated LH-RH analogs comprise a class of targeted chemotherapeutic agents for cancers expressing receptors for LH-RH.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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