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106128-89-6 molecular structure
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3-[(1-{[1-({[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]methyl}carbamoyl)-2-(4-methylphenyl)ethyl]carbamoyl}-2-phenylethyl)carbamoyl]-3-(3-carboxypropanamido)propanoic acid

ChemBase ID: 105085
Molecular Formular: C40H55N7O11S
Molecular Mass: 841.97
Monoisotopic Mass: 841.36802662
SMILES and InChIs

SMILES:
CSCCC(NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(Cc1ccc(C)cc1)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(=O)CCC(=O)O)C(=O)N
Canonical SMILES:
CSCCC(C(=O)N)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CCC(=O)O)CC(=O)O)Cc1ccccc1)Cc1ccc(cc1)C)CC(C)C
InChI:
InChI=1S/C40H55N7O11S/c1-23(2)18-28(38(56)45-27(36(41)54)16-17-59-4)44-33(49)22-42-37(55)29(20-26-12-10-24(3)11-13-26)46-39(57)30(19-25-8-6-5-7-9-25)47-40(58)31(21-35(52)53)43-32(48)14-15-34(50)51/h5-13,23,27-31H,14-22H2,1-4H3,(H2,41,54)(H,42,55)(H,43,48)(H,44,49)(H,45,56)(H,46,57)(H,47,58)(H,50,51)(H,52,53)
InChIKey:
UGXWLDUHYDFTIA-UHFFFAOYSA-N

Cite this record

CBID:105085 http://www.chembase.cn/molecule-105085.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(1-{[1-({[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]methyl}carbamoyl)-2-(4-methylphenyl)ethyl]carbamoyl}-2-phenylethyl)carbamoyl]-3-(3-carboxypropanamido)propanoic acid
IUPAC Traditional name
3-[(1-{[1-({[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]methyl}carbamoyl)-2-(4-methylphenyl)ethyl]carbamoyl}-2-phenylethyl)carbamoyl]-3-(3-carboxypropanamido)propanoic acid
Synonyms
Senktide
Succinyl-Asp-Phe-(N-Me)-Phe-Gly-Leu-Met-NH2
(SUCCINYL-ASP6,N-Me-PHE8)-SUBSTANCE P, FRAGMENT 6-11
CAS Number
106128-89-6
PubChem SID
162091857
PubChem CID
44134950

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02158729 external link Add to cart Please log in.
Data Source Data ID
PubChem 44134950 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6004515  H Acceptors 11 
H Donor LogD (pH = 5.5) -3.0518377 
LogD (pH = 7.4) -6.279663  Log P 0.09649694 
Molar Refractivity 215.7266 cm3 Polarizability 84.15379 Å3
Polar Surface Area 292.29 Å2 Rotatable Bonds 26 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
-20°C expand Show data source
MSDS Link
Download expand Show data source
Purity
>97% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02158729 external link
Purity: >97%
Highly specific neurokinin NK3 receptor agonist.

REFERENCES

REFERENCES

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  • • Laufer, R., et al., J. Biol. Chem. , 261 : 10257, (1986).
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PATENTS

PATENTS

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INTERNET

INTERNET

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