Z-Arg-Gly-Phe-Phe-Leu-4-Methoxy-2-Naphthylamine|Z-RGFFL-MNA|Z-Arg-Gly-Phe-Phe-Leu-MNA|benzyl N-[(1S)-4-carbamimidamido-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-[(4-methoxynaphthalen-2-yl)carbamoyl]-3-methylbu...

General Information

Structure

Molecular Formula

C₅₁H₆₁N₉O₈

Molecular Mass

928.08554

Exact Mass

927.46430996

Charge

InChI

InChI=1S/C51H61N9O8/c1-33(2)26-41(47(63)56-38-29-37-22-13-14-23-39(37)44(30-38)67-3)58-49(65)43(28-35-18-9-5-10-19-35)59-48(64)42(27-34-16-7-4-8-17-34)57-45(61)31-55-46(62)40(24-15-25-54-50(52)53)60-51(66)68-32-36-20-11-6-12-21-36/h4-14,16-23,29-30,33,40-43H,15,24-28,31-32H2,1-3H3,(H,55,62)(H,56,63)(H,57,61)(H,58,65)(H,59,64)(H,60,66)(H4,52,53,54)/t40-,41-,42-,43-/m0/s1

InChIKey

AYUHAOVMAJWLAA-MXGQMUSSSA-N

Canonic Smiles

COc1cc(NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](NC(=O)OCc2ccccc2)CCCNC(=N)N)Cc2ccccc2)CC(C)C)cc2c1cccc2

Isomeric Smiles

COc1cc(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc2ccccc2)cc2c1cccc2

Calculated Properties

JChem

Acid pKa

11.562562

H Acceptors

H Donor

LogD (pH = 5.5)

2.3762996

LogD (pH = 7.4)

2.3816736

Log P

4.2243524

Molar Refractivity

268.4011

Polarizability

100.58108

Polar Surface Area

254.96

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

Z-Arg-Gly-Phe-Phe-Leu-4-Methoxy-2-NaphthylamineZ-RGFFL-MNAZ-Arg-Gly-Phe-Phe-Leu-MNA

IUPAC name

benzyl N-[(1S)-4-carbamimidamido-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-[(4-methoxynaphthalen-2-yl)carbamoyl]-3-methylbutyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-phenylethyl]carbamoyl}methyl)carbamoyl]butyl]carbamate

IUPAC Traditional name

Names and Identifiers

Registration numbers

PubChem SID

162106015

PubChem CID

25108732

Registration numbers

Properties

Safety Information

MSDS Link

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