N,N-diallyl-Tyr-Aib-Aib-Phe-Leu|(2S)-2-[(2S)-2-(2-{2-[(2S)-2-[bis(prop-2-en-1-yl)amino]-3-(4-hydroxyphenyl)propanamido]-2-methylpropanamido}-2-methylpropanamido)-3-phenylpropanamido]-4-methylpentano...

General Information

Structure

Molecular Formula

C₃₈H₅₃N₅O₇

Molecular Mass

691.85672

Exact Mass

691.39449906

Charge

InChI

InChI=1S/C38H53N5O7/c1-9-20-43(21-10-2)31(24-27-16-18-28(44)19-17-27)33(46)41-38(7,8)36(50)42-37(5,6)35(49)40-29(23-26-14-12-11-13-15-26)32(45)39-30(34(47)48)22-25(3)4/h9-19,25,29-31,44H,1-2,20-24H2,3-8H3,(H,39,45)(H,40,49)(H,41,46)(H,42,50)(H,47,48)/t29-,30-,31-/m0/s1

InChIKey

XUWLAGNFLUARAN-CHQNGUEUSA-N

Canonic Smiles

C=CCN([C@H](C(=O)NC(C(=O)NC(C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)Cc1ccccc1)(C)C)(C)C)Cc1ccc(cc1)O)CC=C

Isomeric Smiles

CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccc(cc1)O)N(CC=C)CC=C

Calculated Properties

JChem

Acid pKa

3.7832887

H Acceptors

H Donor

LogD (pH = 5.5)

2.1856143

LogD (pH = 7.4)

1.5284733

Log P

2.1917133

Molar Refractivity

192.4007

Polarizability

74.81028

Polar Surface Area

177.17

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

N,N-diallyl-Tyr-Aib-Aib-Phe-LeuICI 174,864

IUPAC name

(2S)-2-[(2S)-2-(2-{2-[(2S)-2-[bis(prop-2-en-1-yl)amino]-3-(4-hydroxyphenyl)propanamido]-2-methylpropanamido}-2-methylpropanamido)-3-phenylpropanamido]-4-methylpentanoic acid

IUPAC Traditional name

(2S)-2-[(2S)-2-(2-{2-[(2S)-2-[bis(prop-2-en-1-yl)amino]-3-(4-hydroxyphenyl)propanamido]-2-methylpropanamido}-2-methylpropanamido)-3-phenylpropanamido]-4-methylpentanoic acid

Names and Identifiers

Registration numbers

MDL Number

MFCD00239488

PubChem SID

162226100

PubChem CID

44149909

Registration numbers

Properties

Safety Information

Personal Protective Equipment