(4S)-4-{[(1S)-3-carboxy-1-{[(1S)-2-carboxy-1-{[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]carbamoyl}ethyl]carbamoyl}propyl]carbamoyl}-4-[(2S)-2-acetamido-4-methylpentanamido]butanoic acid|(4S)-4-{[(1...

General Information

Structure

Molecular Formula

C₃₂H₃₈F₃N₅O₁₃

Molecular Mass

757.6650296

Exact Mass

757.24182096

Charge

InChI

InChI=1S/C32H38F3N5O13/c1-14(2)10-21(36-15(3)41)31(52)39-19(6-8-24(42)43)28(49)38-20(7-9-25(44)45)29(50)40-22(13-26(46)47)30(51)37-16-4-5-17-18(32(33,34)35)12-27(48)53-23(17)11-16/h4-5,11-12,14,19-22H,6-10,13H2,1-3H3,(H,36,41)(H,37,51)(H,38,49)(H,39,52)(H,40,50)(H,42,43)(H,44,45)(H,46,47)/t19-,20-,21-,22-/m0/s1

InChIKey

ZPNCQMJLTSFJQH-CMOCDZPBSA-N

Canonic Smiles

CC(C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F)CC(=O)O)CCC(=O)O)CCC(=O)O)NC(=O)C)C

Isomeric Smiles

CC(C)C[C@H](NC(=O)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F

Calculated Properties

JChem

Acid pKa

3.2887821

H Acceptors

H Donor

LogD (pH = 5.5)

-5.5887065

LogD (pH = 7.4)

-10.266377

Log P

-0.55518746

Molar Refractivity

172.1055

Polarizability

65.57008

Polar Surface Area

283.7

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

(4S)-4-{[(1S)-3-carboxy-1-{[(1S)-2-carboxy-1-{[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]carbamoyl}ethyl]carbamoyl}propyl]carbamoyl}-4-[(2S)-2-acetamido-4-methylpentanamido]butanoic acid

IUPAC Traditional name

(4S)-4-{[(1S)-3-carboxy-1-{[(1S)-2-carboxy-1-{[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyl}ethyl]carbamoyl}propyl]carbamoyl}-4-[(2S)-2-acetamido-4-methylpentanamido]butanoic acid

Synonyms

Ac-Leu-Glu-Glu-Asp-AFCAc-LEED-AFCAc-Leu-Glu-Glu-Asp-7-Amino-4-trifluoromethylcoumarinN-Acetyl-Leu-Glu-Glu-Asp-7-amido-4-trifluoromethylcoumarin

Names and Identifiers

Registration numbers

MDL Number

MFCD03452816

PubChem CID

25108580

PubChem SID

162087296

Registration numbers

Properties