MeOSuc-Phe-Leu-Phe-4-Methoxy-2-Naphthylamine|methyl 3-{[(1S)-1-{[(1S)-1-{[(1S)-1-[(4-methoxynaphthalen-2-yl)carbamoyl]-2-phenylethyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-phenylethyl]carbamoyl}propa...

General Information

Structure

Molecular Formula

C₄₀H₄₆N₄O₇

Molecular Mass

694.81584

Exact Mass

694.33664983

Charge

InChI

InChI=1S/C40H46N4O7/c1-26(2)21-32(43-40(49)33(22-27-13-7-5-8-14-27)42-36(45)19-20-37(46)51-4)39(48)44-34(23-28-15-9-6-10-16-28)38(47)41-30-24-29-17-11-12-18-31(29)35(25-30)50-3/h5-18,24-26,32-34H,19-23H2,1-4H3,(H,41,47)(H,42,45)(H,43,49)(H,44,48)/t32-,33-,34-/m0/s1

InChIKey

PNGNMSAVHZWIIT-AFEGWXKPSA-N

Canonic Smiles

COC(=O)CCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)Nc1cc(OC)c2c(c1)cccc2)Cc1ccccc1)CC(C)C)Cc1ccccc1

Isomeric Smiles

COC(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cc(OC)c2c(c1)cccc2

Calculated Properties

JChem

Acid pKa

11.938105

H Acceptors

H Donor

LogD (pH = 5.5)

4.970724

LogD (pH = 7.4)

4.970713

Log P

4.9707246

Molar Refractivity

194.3006

Polarizability

76.43136

Polar Surface Area

151.93

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

MeOSuc-Phe-Leu-Phe-4-Methoxy-2-NaphthylamineMeOSuc-FLF-MNAMeOSuc-Phe-Leu-Phe-MNAN-Methoxysuccinyl-Phe-Leu-Phe 4-methoxy-2-naphthylamide

IUPAC Traditional name

methyl 3-{[(1S)-1-{[(1S)-1-{[(1S)-1-[(4-methoxynaphthalen-2-yl)carbamoyl]-2-phenylethyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-phenylethyl]carbamoyl}propanoate

IUPAC name

methyl 3-{[(1S)-1-{[(1S)-1-{[(1S)-1-[(4-methoxynaphthalen-2-yl)carbamoyl]-2-phenylethyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-phenylethyl]carbamoyl}propanoate

Names and Identifiers

Registration numbers

PubChem SID

162105591

PubChem CID

25108725

MDL Number

MFCD03452970

Registration numbers

Properties

Safety Information

MSDS Link