CAS 119975-64-3|3-(2-{2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]-4-(methylsulfanyl)butanamido}-3-phenylpropanamido)-3-(3H-imidazol-4-yl)propanamido]-4-methylpentanamido}-4-(methylsulfanyl)b...

General Information

Structure

Molecular Formula

C₄₄H₆₂N₁₀O₁₀S₂

Molecular Mass

955.15408

Exact Mass

954.40918023

Charge

InChI

InChI=1S/C44H62N10O10S2/c1-25(2)18-34(42(62)50-32(15-17-66-4)40(60)51-33(38(46)58)22-37(56)57)52-44(64)36(21-28-23-47-24-48-28)54-43(63)35(20-26-8-6-5-7-9-26)53-41(61)31(14-16-65-3)49-39(59)30(45)19-27-10-12-29(55)13-11-27/h5-13,23-25,30-36,55H,14-22,45H2,1-4H3,(H2,46,58)(H,47,48)(H,49,59)(H,50,62)(H,51,60)(H,52,64)(H,53,61)(H,54,63)(H,56,57)

InChIKey

BHSURCCZOBVHJJ-UHFFFAOYSA-N

Canonic Smiles

CSCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CC(=O)O)CCSC)CC(C)C)Cc1[nH]cnc1)Cc1ccccc1)NC(=O)C(Cc1ccc(cc1)O)N

Isomeric Smiles

CC(C)CC(C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)N)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)NC(=O)C(CCSC)NC(=O)C(Cc1ccc(cc1)O)N

Calculated Properties

JChem

Acid pKa

3.6126752

H Acceptors

H Donor

LogD (pH = 5.5)

-3.0644054

LogD (pH = 7.4)

-2.3754408

Log P

-2.378665

Molar Refractivity

248.7709

Polarizability

97.11391

Polar Surface Area

329.92

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

3-(2-{2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]-4-(methylsulfanyl)butanamido}-3-phenylpropanamido)-3-(3H-imidazol-4-yl)propanamido]-4-methylpentanamido}-4-(methylsulfanyl)butanamido)-3-carbamoylpropanoic acid

IUPAC name

3-(2-{2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]-4-(methylsulfanyl)butanamido}-3-phenylpropanamido)-3-(1H-imidazol-5-yl)propanamido]-4-methylpentanamido}-4-(methylsulfanyl)butanamido)-3-carbamoylpropanoic acid

Synonyms

Dermenkephalin

Names and Identifiers

Registration numbers

CAS Number

119975-64-3

PubChem SID

162225275

PubChem CID

11766423

Registration numbers

Properties