CAS 187618-60-6|(2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-{1-[(2,2,4,6,7-pentamethyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]carbamimidamido}pentanoic acid|N-Alpha-Fmoc-N-g-(2,2,4,6,7-pentam...

General Information

Structure

Molecular Formula

C₃₄H₄₀N₄O₇S

Molecular Mass

648.769

Exact Mass

648.26177064

Charge

InChI

InChI=1S/C34H40N4O7S/c1-19-20(2)30(21(3)26-17-34(4,5)45-29(19)26)46(42,43)38-32(35)36-16-10-15-28(31(39)40)37-33(41)44-18-27-24-13-8-6-11-22(24)23-12-7-9-14-25(23)27/h6-9,11-14,27-28H,10,15-18H2,1-5H3,(H,37,41)(H,39,40)(H3,35,36,38)/t28-/m1/s1

InChIKey

HNICLNKVURBTKV-MUUNZHRXSA-N

Canonic Smiles

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

Calculated Properties

JChem

Acid pKa

3.3830805

H Acceptors

H Donor

LogD (pH = 5.5)

3.9379342

LogD (pH = 7.4)

2.5561059

Log P

4.237705

Molar Refractivity

185.1501

Polarizability

68.79857

Polar Surface Area

166.91

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC name

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

Synonyms

N-Alpha-Fmoc-N-g-(2,2,4,6,7-pentamethyl-dihydrobenzofuran-5-sulfonyl)-D-arginineNα-Fmoc-Nω-Pbf-D-精氨酸Nα-Fmoc-Nω-(2,2,4,6,7-pentamethyldihydrobenzofuran-5-sulfonyl)-D-arginineNα-Fmoc-Nω-(2,2,4,6,7-五甲基二氢苯并呋喃-5-磺酰基)-D-精氨酸Fmoc-D-Arg(Pbf)-OHNα-Fmoc-Nω-Pbf-D-arginine

IUPAC Traditional name

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

Names and Identifiers

Registration numbers

CAS Number

MDL Number

Beilstein Number

PubChem SID