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121801-61-4 molecular structure
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(3S)-3-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}butyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl]carbamoyl}-2-carboxyethyl]carbamoyl}-2-methylpropyl]carbamoyl}-3-[(2S)-pyrrolidin-2-ylformamido]propanoic acid

ChemBase ID: 131877
Molecular Formular: C59H86N16O14
Molecular Mass: 1243.41294
Monoisotopic Mass: 1242.65094151
SMILES and InChIs

SMILES:
CC(C)C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1
Canonical SMILES:
CC(C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1)CC(=O)O)CC(=O)O)Cc1nc[nH]c1)Cc1ccccc1)C
InChI:
InChI=1S/C59H86N16O14/c1-31(2)23-40(52(83)67-38(20-14-22-65-59(61)62)51(82)68-39(49(60)80)24-34-15-9-7-10-16-34)69-53(84)41(25-35-17-11-8-12-18-35)72-57(88)47(32(3)4)74-55(86)42(26-36-29-63-30-66-36)70-54(85)43(27-45(76)77)73-58(89)48(33(5)6)75-56(87)44(28-46(78)79)71-50(81)37-19-13-21-64-37/h7-12,15-18,29-33,37-44,47-48,64H,13-14,19-28H2,1-6H3,(H2,60,80)(H,63,66)(H,67,83)(H,68,82)(H,69,84)(H,70,85)(H,71,81)(H,72,88)(H,73,89)(H,74,86)(H,75,87)(H,76,77)(H,78,79)(H4,61,62,65)/t37-,38-,39-,40-,41-,42-,43-,44-,47-,48-/m0/s1
InChIKey:
MXQCHKYVLFWFJG-SYQAEKSOSA-N

Cite this record

CBID:131877 http://www.chembase.cn/molecule-131877.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-3-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}butyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl]carbamoyl}-2-carboxyethyl]carbamoyl}-2-methylpropyl]carbamoyl}-3-[(2S)-pyrrolidin-2-ylformamido]propanoic acid
IUPAC Traditional name
(3S)-3-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}butyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl]carbamoyl}-2-carboxyethyl]carbamoyl}-2-methylpropyl]carbamoyl}-3-[(2S)-pyrrolidin-2-ylformamido]propanoic acid
Synonyms
Pro-Asp-Val-Asp-His-Val-Phe-Leu-Arg-Phe-NH2
CAS Number
121801-61-4
MDL Number
MFCD00133779
PubChem SID
162226154
PubChem CID
11972244

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
P2178 external link Add to cart Please log in.
Data Source Data ID
PubChem 11972244 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3536296  H Acceptors 19 
H Donor 17  LogD (pH = 5.5) -6.9275913 
LogD (pH = 7.4) -6.1867304  Log P -6.1588326 
Molar Refractivity 328.9585 cm3 Polarizability 124.57586 Å3
Polar Surface Area 482.2 Å2 Rotatable Bonds 37 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥97% (HPLC) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - P2178 external link
Biochem/physiol Actions
Cardioinhibitory; inhibits contraction of the oviduct visceral muscle, but potentiates contraction of the extensortibiae muscle
Other Notes
FMRF-amide-like neuropeptide originally isolated from locust (Schistocera gregaria)

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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