CAS 104191-78-8|Phe-Thr-Pro-Arg-Leu-NH2|Leucopyrokinin fragment 4-8|(2S)-2-[(2S)-2-{[(2S)-1-[(2S,3R)-2-[(2S)-2-amino-3-phenylpropanamido]-3-hydroxybutanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidami...

General Information

Structure

Molecular Formula

C₃₀H₄₉N₉O₆

Molecular Mass

631.76676

Exact Mass

631.38058033

Charge

InChI

InChI=1S/C30H49N9O6/c1-17(2)15-22(25(32)41)37-27(43)21(11-7-13-35-30(33)34)36-28(44)23-12-8-14-39(23)29(45)24(18(3)40)38-26(42)20(31)16-19-9-5-4-6-10-19/h4-6,9-10,17-18,20-24,40H,7-8,11-16,31H2,1-3H3,(H2,32,41)(H,36,44)(H,37,43)(H,38,42)(H4,33,34,35)/t18-,20+,21+,22+,23+,24+/m1/s1

InChIKey

UWKNDYISLPTEKG-RMCGQVEASA-N

Canonic Smiles

CC(C[C@@H](C(=O)N)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](O)C)NC(=O)[C@H](Cc1ccccc1)N)CCCNC(=N)N)C

Isomeric Smiles

C[C@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N)NC(=O)[C@H](Cc1ccccc1)N)O

Calculated Properties

JChem

Acid pKa

12.021108

H Acceptors

H Donor

LogD (pH = 5.5)

-6.45536

LogD (pH = 7.4)

-4.780189

Log P

-2.3798053

Molar Refractivity

176.8791

Polarizability

65.0857

Polar Surface Area

258.85

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

Phe-Thr-Pro-Arg-Leu-NH2Leucopyrokinin fragment 4-8

IUPAC Traditional name

(2S)-2-[(2S)-2-{[(2S)-1-[(2S,3R)-2-[(2S)-2-amino-3-phenylpropanamido]-3-hydroxybutanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanamido]-4-methylpentanamide

IUPAC name

(2S)-2-[(2S)-2-{[(2S)-1-[(2S,3R)-2-[(2S)-2-amino-3-phenylpropanamido]-3-hydroxybutanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanamido]-4-methylpentanamide

Names and Identifiers

Registration numbers

PubChem SID

CAS Number

MDL Number

PubChem CID

Registration numbers

Properties