CAS 69558-55-0|THYMOPOIETIN PENTAPEPTIDE|(3S)-3-[(2S)-6-amino-2-[(2S)-2-amino-5-[(diaminomethylidene)amino]pentanamido]hexanamido]-3-{[(1S)-1-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-m...

General Information

Structure

Molecular Formula

C₃₀H₄₉N₉O₉

Molecular Mass

679.76496

Exact Mass

679.36532419

Charge

InChI

InChI=1S/C30H49N9O9/c1-16(2)24(28(46)38-22(29(47)48)14-17-8-10-18(40)11-9-17)39-27(45)21(15-23(41)42)37-26(44)20(7-3-4-12-31)36-25(43)19(32)6-5-13-35-30(33)34/h8-11,16,19-22,24,40H,3-7,12-15,31-32H2,1-2H3,(H,36,43)(H,37,44)(H,38,46)(H,39,45)(H,41,42)(H,47,48)(H4,33,34,35)/t19-,20-,21-,22-,24-/m0/s1

InChIKey

PSWFFKRAVBDQEG-YGQNSOCVSA-N

Canonic Smiles

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

Isomeric Smiles

O=C(N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(O)cc1)C(C)C)CC(=O)O)CCCCN)[C@@H](N)CCCN=C(N)N

Calculated Properties

JChem

Acid pKa

3.2044666

H Acceptors

H Donor

LogD (pH = 5.5)

-8.337362

LogD (pH = 7.4)

-6.6536655

Log P

-6.297667

Molar Refractivity

171.763

Polarizability

67.26136

Polar Surface Area

327.67

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

THYMOPOIETIN PENTAPEPTIDEThymopoietin, Fragment 32-36Arg-Lys-Asp-Val-Tyr

IUPAC name

(3S)-3-[(2S)-6-amino-2-[(2S)-2-amino-5-[(diaminomethylidene)amino]pentanamido]hexanamido]-3-{[(1S)-1-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-methylpropyl]carbamoyl}propanoic acid

IUPAC Traditional name

thymopentin

Names and Identifiers

Registration numbers

CAS Number

69558-55-0

PubChem CID

451417

PubChem SID

162090982

Registration numbers

Properties