CAS 56104-22-4|[pGlu5]-Substance P Fragment 5-11|N-(1-{[1-({[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]methyl}carbamoyl)-2-phenylethyl]carbamoyl}-2-phenylethyl)-2-...

General Information

Structure

Molecular Formula

C₄₁H₅₇N₉O₉S

Molecular Mass

852.01118

Exact Mass

851.39999545

Charge

InChI

InChI=1S/C41H57N9O9S/c1-24(2)20-30(40(58)47-27(36(43)54)18-19-60-3)46-35(53)23-44-37(55)31(21-25-10-6-4-7-11-25)49-41(59)32(22-26-12-8-5-9-13-26)50-39(57)29(14-16-33(42)51)48-38(56)28-15-17-34(52)45-28/h4-13,24,27-32H,14-23H2,1-3H3,(H2,42,51)(H2,43,54)(H,44,55)(H,45,52)(H,46,53)(H,47,58)(H,48,56)(H,49,59)(H,50,57)

InChIKey

XDUVKSVLDVUFCJ-UHFFFAOYSA-N

Canonic Smiles

CSCCC(C(=O)N)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C1CCC(=O)N1)CCC(=O)N)Cc1ccccc1)Cc1ccccc1)CC(C)C

Isomeric Smiles

CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(CCC(=O)N)NC(=O)C1CCC(=O)N1

Calculated Properties

JChem

Acid pKa

11.015922

H Acceptors

H Donor

LogD (pH = 5.5)

-1.4263939

LogD (pH = 7.4)

-1.4264858

Log P

-1.4263926

Molar Refractivity

221.8134

Polarizability

86.681015

Polar Surface Area

289.88

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

[pGlu5]-Substance P Fragment 5-11pGlu-Gln-Phe-Phe-Gly-Leu-Met-NH2

IUPAC name

N-(1-{[1-({[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]methyl}carbamoyl)-2-phenylethyl]carbamoyl}-2-phenylethyl)-2-[(5-oxopyrrolidin-2-yl)formamido]pentanediamide

IUPAC Traditional name

N-(1-{[1-({[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]methyl}carbamoyl)-2-phenylethyl]carbamoyl}-2-phenylethyl)-2-[(5-oxopyrrolidin-2-yl)formamido]pentanediamide

Names and Identifiers

Registration numbers

PubChem SID

CAS Number

MDL Number

PubChem CID

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Properties