CAS 89430-34-2|D-Pro-Gln-Gln-D-Trp-Phe-D-Trp-Leu-Nle-NH2|[D-Pro4, D-Trp7,9, Nle11]-Substance P Fragment 4-11|N-[3-carbamoyl-1-({1-[(1-{[1-({1-[(1-carbamoylpentyl)carbamoyl]-3-methylbutyl}carbamoyl)-...

General Information

Structure

Molecular Formula

C₅₈H₇₇N₁₃O₁₀

Molecular Mass

1116.31308

Exact Mass

1115.59163573

Charge

InChI

InChI=1S/C58H77N13O10/c1-4-5-18-41(51(61)74)65-55(78)45(27-33(2)3)68-57(80)48(30-36-32-64-40-20-12-10-17-38(36)40)71-56(79)46(28-34-14-7-6-8-15-34)69-58(81)47(29-35-31-63-39-19-11-9-16-37(35)39)70-54(77)44(23-25-50(60)73)67-53(76)43(22-24-49(59)72)66-52(75)42-21-13-26-62-42/h6-12,14-17,19-20,31-33,41-48,62-64H,4-5,13,18,21-30H2,1-3H3,(H2,59,72)(H2,60,73)(H2,61,74)(H,65,78)(H,66,75)(H,67,76)(H,68,80)(H,69,81)(H,70,77)(H,71,79)

InChIKey

OFDJVNRFKDPBKR-UHFFFAOYSA-N

Canonic Smiles

CCCCC(C(=O)N)NC(=O)C(NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(NC(=O)C(NC(=O)C1CCCN1)CCC(=O)N)CCC(=O)N)Cc1ccccc1)CC(C)C

Isomeric Smiles

CCCCC(C(=O)N)NC(=O)C(CC(C)C)NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C1CCCN1

Calculated Properties

JChem

Acid pKa

11.57

H Acceptors

H Donor

LogD (pH = 5.5)

-2.3206272

LogD (pH = 7.4)

-1.225985

Log P

0.8523693

Molar Refractivity

299.6231

Polarizability

119.13383

Polar Surface Area

376.58

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

D-Pro-Gln-Gln-D-Trp-Phe-D-Trp-Leu-Nle-NH2[D-Pro4, D-Trp7,9, Nle11]-Substance P Fragment 4-11

IUPAC name

N-[3-carbamoyl-1-({1-[(1-{[1-({1-[(1-carbamoylpentyl)carbamoyl]-3-methylbutyl}carbamoyl)-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-phenylethyl)carbamoyl]-2-(1H-indol-3-yl)ethyl}carbamoyl)propyl]-2-(pyrrolidin-2-ylformamido)pentanediamide

IUPAC Traditional name

Names and Identifiers

Registration numbers

PubChem SID

CAS Number

MDL Number

PubChem CID

Registration numbers