benzyl N-[(2S)-6-amino-1-[(2S)-2-{[(1S)-4-carbamimidamido-1-[(4-methoxynaphthalen-2-yl)carbamoyl]butyl]carbamoyl}pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate|benzyl N-[(2S)-6-amino-1-[(2S)-2-{[(1S)-4-...

General Information

Structure

Molecular Formula

C₃₆H₄₈N₈O₆

Molecular Mass

688.81632

Exact Mass

688.3696813

Charge

InChI

InChI=1S/C36H48N8O6/c1-49-31-22-26(21-25-13-5-6-14-27(25)31)41-32(45)28(16-9-19-40-35(38)39)42-33(46)30-17-10-20-44(30)34(47)29(15-7-8-18-37)43-36(48)50-23-24-11-3-2-4-12-24/h2-6,11-14,21-22,28-30H,7-10,15-20,23,37H2,1H3,(H,41,45)(H,42,46)(H,43,48)(H4,38,39,40)/t28-,29-,30-/m0/s1

InChIKey

VCWGYYOPGKCQGV-DTXPUJKBSA-N

Canonic Smiles

NCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)Nc1cc(OC)c2c(c1)cccc2)CCCNC(=N)N)NC(=O)OCc1ccccc1

Isomeric Smiles

COc1cc(NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)OCc2ccccc2)cc2c1cccc2

Calculated Properties

JChem

Acid pKa

12.374419

H Acceptors

H Donor

LogD (pH = 5.5)

-3.4318979

LogD (pH = 7.4)

-3.0079668

Log P

1.6352495

Molar Refractivity

200.3899

Polarizability

74.252594

Polar Surface Area

213.99

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC name

benzyl N-[(2S)-6-amino-1-[(2S)-2-{[(1S)-4-carbamimidamido-1-[(4-methoxynaphthalen-2-yl)carbamoyl]butyl]carbamoyl}pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate

Synonyms

Ac-Lys-Pro-Arg-4-Methoxy-2-NaphthylamineAc-KPR-MNAAc-Lys-Pro-Arg-MNA

IUPAC Traditional name

benzyl N-[(2S)-6-amino-1-[(2S)-2-{[(1S)-4-carbamimidamido-1-[(4-methoxynaphthalen-2-yl)carbamoyl]butyl]carbamoyl}pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate

Names and Identifiers

Registration numbers

PubChem SID

162105628

PubChem CID

25108740

Registration numbers

Properties

Product Information

Certificate of Analysis

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Safety Information