CAS 79775-19-2|Septide|pGlu-Phe-Phe-Pro-Leu-Met-NH2|[pGlu6, Pro9]-Substance P fragment 6-11|N-[1-carbamoyl-3-(methylsulfanyl)propyl]-4-methyl-2-{[1-(2-{2-[(5-oxopyrrolidin-2-yl)formamido]-3-phenylpr...

General Information

Structure

Molecular Formula

C₃₉H₅₃N₇O₇S

Molecular Mass

763.94582

Exact Mass

763.37271807

Charge

InChI

InChI=1S/C39H53N7O7S/c1-24(2)21-29(36(50)42-27(34(40)48)18-20-54-3)44-38(52)32-15-10-19-46(32)39(53)31(23-26-13-8-5-9-14-26)45-37(51)30(22-25-11-6-4-7-12-25)43-35(49)28-16-17-33(47)41-28/h4-9,11-14,24,27-32H,10,15-23H2,1-3H3,(H2,40,48)(H,41,47)(H,42,50)(H,43,49)(H,44,52)(H,45,51)

InChIKey

UUZURPUIMYJOIL-UHFFFAOYSA-N

Canonic Smiles

CSCCC(C(=O)N)NC(=O)C(NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C1CCC(=O)N1)CC(C)C

Isomeric Smiles

CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C1CCC(=O)N1

Calculated Properties

JChem

Acid pKa

11.1239805

H Acceptors

H Donor

LogD (pH = 5.5)

1.1116486

LogD (pH = 7.4)

1.1115769

Log P

1.1116495

Molar Refractivity

204.0864

Polarizability

79.77249

Polar Surface Area

208.9

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

SeptidepGlu-Phe-Phe-Pro-Leu-Met-NH2[pGlu6, Pro9]-Substance P fragment 6-11

IUPAC name

N-[1-carbamoyl-3-(methylsulfanyl)propyl]-4-methyl-2-{[1-(2-{2-[(5-oxopyrrolidin-2-yl)formamido]-3-phenylpropanamido}-3-phenylpropanoyl)pyrrolidin-2-yl]formamido}pentanamide

IUPAC Traditional name

N-[1-carbamoyl-3-(methylsulfanyl)propyl]-4-methyl-2-{[1-(2-{2-[(5-oxopyrrolidin-2-yl)formamido]-3-phenylpropanamido}-3-phenylpropanoyl)pyrrolidin-2-yl]formamido}pentanamide

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem CID

PubChem SID

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Properties