CAS 157774-30-6|N-Alpha-Fmoc-N-g-(2,2,5,7,8-pentamethyl-chroman-6-sulfonyl)-D-arginine|(2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-{3-[(2,2,5,7,8-pentamethyl-3,4-dihydro-2H-1-benzopyran-6-yl)...

General Information

Structure

Molecular Formula

C₃₅H₄₂N₄O₇S

Molecular Mass

662.79558

Exact Mass

662.2774207

Charge

InChI

InChI=1S/C35H42N4O7S/c1-20-21(2)31(22(3)23-16-17-35(4,5)46-30(20)23)47(43,44)39-33(36)37-18-10-15-29(32(40)41)38-34(42)45-19-28-26-13-8-6-11-24(26)25-12-7-9-14-27(25)28/h6-9,11-14,28-29H,10,15-19H2,1-5H3,(H,38,42)(H,40,41)(H3,36,37,39)/t29-/m1/s1

InChIKey

QTWZCODKTSUZJN-GDLZYMKVSA-N

Canonic Smiles

O=C(N[C@@H](C(=O)O)CCCNC(=N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(O2)(C)C)OCC1c2ccccc2c2c1cccc2

Isomeric Smiles

N(C(=N)NCCC[C@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)S(=O)(=O)c1c(c(c2c(c1C)CCC(O2)(C)C)C)C

Calculated Properties

JChem

Acid pKa

3.383844

H Acceptors

H Donor

LogD (pH = 5.5)

4.3747754

LogD (pH = 7.4)

2.9910111

Log P

4.692271

Molar Refractivity

189.7511

Polarizability

70.63851

Polar Surface Area

166.91

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

N-Alpha-Fmoc-N-g-(2,2,5,7,8-pentamethyl-chroman-6-sulfonyl)-D-arginine

IUPAC name

(2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-{3-[(2,2,5,7,8-pentamethyl-3,4-dihydro-2H-1-benzopyran-6-yl)sulfonyl]carbamimidamido}pentanoic acid

IUPAC Traditional name

(2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-[3-(2,2,5,7,8-pentamethyl-3,4-dihydro-1-benzopyran-6-ylsulfonyl)carbamimidamido]pentanoic acid

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem SID

PubChem CID