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141223-69-0 molecular structure
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4-[2-(2-{2-[2-(2-{6-amino-2-[(2-aminophenyl)formamido]hexanamido}propanamido)-5-carbamimidamidopentanamido]-3-methylbutanamido}hexanamido)-3-(4-nitrophenyl)propanamido]-4-({1-[(1-carbamoylpentyl)carbamoyl]ethyl}carbamoyl)butanoic acid

ChemBase ID: 133944
Molecular Formular: C56H88N16O14
Molecular Mass: 1209.39672
Monoisotopic Mass: 1208.66659158
SMILES and InChIs

SMILES:
CCCCC(C(=O)N)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(Cc1ccc(cc1)[N+](=O)[O-])NC(=O)C(CCCC)NC(=O)C(C(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)C(CCCCN)NC(=O)c1ccccc1N
Canonical SMILES:
CCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CCCC)C)CCC(=O)O)Cc1ccc(cc1)[N+](=O)[O-])NC(=O)C(C(C)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)c1ccccc1N)CCCCN)C)CCCNC(=N)N
InChI:
InChI=1S/C56H88N16O14/c1-7-9-18-38(46(59)75)65-47(76)32(5)64-51(80)42(26-27-44(73)74)68-54(83)43(30-34-22-24-35(25-23-34)72(85)86)70-52(81)39(19-10-8-2)69-55(84)45(31(3)4)71-53(82)41(21-15-29-62-56(60)61)66-48(77)33(6)63-50(79)40(20-13-14-28-57)67-49(78)36-16-11-12-17-37(36)58/h11-12,16-17,22-25,31-33,38-43,45H,7-10,13-15,18-21,26-30,57-58H2,1-6H3,(H2,59,75)(H,63,79)(H,64,80)(H,65,76)(H,66,77)(H,67,78)(H,68,83)(H,69,84)(H,70,81)(H,71,82)(H,73,74)(H4,60,61,62)
InChIKey:
BXBJVWUVNVSLAM-UHFFFAOYSA-N

Cite this record

CBID:133944 http://www.chembase.cn/molecule-133944.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[2-(2-{2-[2-(2-{6-amino-2-[(2-aminophenyl)formamido]hexanamido}propanamido)-5-carbamimidamidopentanamido]-3-methylbutanamido}hexanamido)-3-(4-nitrophenyl)propanamido]-4-({1-[(1-carbamoylpentyl)carbamoyl]ethyl}carbamoyl)butanoic acid
IUPAC Traditional name
4-[2-(2-{2-[2-(2-{6-amino-2-[(2-aminophenyl)formamido]hexanamido}propanamido)-5-carbamimidamidopentanamido]-3-methylbutanamido}hexanamido)-3-(4-nitrophenyl)propanamido]-4-({1-[(1-carbamoylpentyl)carbamoyl]ethyl}carbamoyl)butanoic acid
Synonyms
Anthranilyl-Lys-Ala-Arg-Val-Nle-p-nitro-Phe-Glu-Ala-Nle amide
CAS Number
141223-69-0
MDL Number
MFCD00133100
PubChem SID
24890447
162228221
PubChem CID
11980380

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
A0686 external link Add to cart Please log in.
Data Source Data ID
PubChem 11980380 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.6903336  H Acceptors 19 
H Donor 16  LogD (pH = 5.5) -4.9451 
LogD (pH = 7.4) -4.519758  Log P -2.118567 
Molar Refractivity 325.4331 cm3 Polarizability 121.17658 Å3
Polar Surface Area 502.05 Å2 Rotatable Bonds 40 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥90% (HPLC) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - A0686 external link
Substrates
HIV protease substrate.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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