CAS 81156-93-6|ARG-ARG-LEU-ILE-GLU-ASP-ALA-GLU-TYR-ALA-ALA-ARG-GLY|4-(2-{2-[2-(2-amino-5-carbamimidamidopentanamido)-5-carbamimidamidopentanamido]-4-methylpentanamido}-3-methylpentanamido)-4-{[1-({1...

General Information

Structure

Molecular Formula

C₆₄H₁₀₆N₂₂O₂₁

Molecular Mass

1519.66124

Exact Mass

1518.79028852

Charge

InChI

InChI=1S/C64H106N22O21/c1-8-31(4)49(86-60(106)42(26-30(2)3)83-55(101)39(14-11-25-74-64(70)71)81-53(99)37(65)12-9-23-72-62(66)67)61(107)82-41(20-22-46(90)91)57(103)85-44(28-47(92)93)59(105)78-34(7)52(98)80-40(19-21-45(88)89)56(102)84-43(27-35-15-17-36(87)18-16-35)58(104)77-32(5)50(96)76-33(6)51(97)79-38(13-10-24-73-63(68)69)54(100)75-29-48(94)95/h15-18,30-34,37-44,49,87H,8-14,19-29,65H2,1-7H3,(H,75,100)(H,76,96)(H,77,104)(H,78,105)(H,79,97)(H,80,98)(H,81,99)(H,82,107)(H,83,101)(H,84,102)(H,85,103)(H,86,106)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H4,66,67,72)(H4,68,69,73)(H4,70,71,74)

InChIKey

KEOPTZKJOKJEIM-UHFFFAOYSA-N

Canonic Smiles

CCC(C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)O)CCCNC(=N)N)C)C)Cc1ccc(cc1)O)CCC(=O)O)C)CC(=O)O)CCC(=O)O)NC(=O)C(NC(=O)C(NC(=O)C(CCCNC(=N)N)N)CCCNC(=N)N)CC(C)C)C

Isomeric Smiles

CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(N)CCCNC(=N)N)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)O

Calculated Properties

JChem

Acid pKa

2.890651

H Acceptors

H Donor

LogD (pH = 5.5)

-14.921513

LogD (pH = 7.4)

-15.056765

Log P

-14.9157505

Molar Refractivity

405.3359

Polarizability

145.60936

Polar Surface Area

730.35

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

ARG-ARG-LEU-ILE-GLU-ASP-ALA-GLU-TYR-ALA-ALA-ARG-GLYTyrosine Kinase Substrate RR-SRCTYROSINE KINASESUBSTRATE RR-SRCH₂ N-Arg-Arg-Leu-Ile-Glu-Asp-Ala-Glu-Tyr-Ala-Ala-Arg-Gly-OH

IUPAC Traditional name

4-(2-{2-[2-(2-amino-5-carbamimidamidopentanamido)-5-carbamimidamidopentanamido]-4-methylpentanamido}-3-methylpentanamido)-4-{[1-({1-[(1-{[1-({1-[(1-{[4-carbamimidamido-1-(carboxymethylcarbamoyl)butyl]carbamoyl}ethyl)carbamoyl]ethyl}carbamoyl)-2-(4-hydroxyphenyl)ethyl]carbamoyl}-3-carboxypropyl)carbamoyl]ethyl}carbamoyl)-2-carboxyethyl]carbamoyl}butanoic acid

IUPAC name

4-(2-{2-[2-(2-amino-5-carbamimidamidopentanamido)-5-carbamimidamidopentanamido]-4-methylpentanamido}-3-methylpentanamido)-4-({1-[(1-{[1-({1-[(1-{[1-({4-carbamimidamido-1-[(carboxymethyl)carbamoyl]butyl}carbamoyl)ethyl]carbamoyl}ethyl)carbamoyl]-2-(4-hydroxyphenyl)ethyl}carbamoyl)-3-carboxypropyl]carbamoyl}ethyl)carbamoyl]-2-carboxyethyl}carbamoyl)butanoic acid

Names and Identifiers

Registration numbers

CAS Number

81156-93-6

PubChem SID

162103137

PubChem CID

25082794

Registration numbers

Properties

Product Information

Certificate of Analysis