Boc-Ala-Gly-Pro-Arg-7-Amino-4-trifluoromethylcoumarin|tert-butyl N-[(1S)-1-({2-[(2S)-2-{[(1S)-4-carbamimidamido-1-{[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]carbamoyl}butyl]carbamoyl}pyrrolidin-1-y...

General Information

Structure

Molecular Formula

C₃₁H₄₁F₃N₈O₈

Molecular Mass

710.7012496

Exact Mass

710.29994497

Charge

InChI

InChI=1S/C31H41F3N8O8/c1-16(39-29(48)50-30(2,3)4)25(45)38-15-23(43)42-12-6-8-21(42)27(47)41-20(7-5-11-37-28(35)36)26(46)40-17-9-10-18-19(31(32,33)34)14-24(44)49-22(18)13-17/h9-10,13-14,16,20-21H,5-8,11-12,15H2,1-4H3,(H,38,45)(H,39,48)(H,40,46)(H,41,47)(H4,35,36,37)/t16-,20-,21-/m0/s1

InChIKey

CWJWEUWOFWNKFY-NDXORKPFSA-N

Canonic Smiles

NC(=N)NCCC[C@@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C

Isomeric Smiles

C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F

Calculated Properties

JChem

Acid pKa

11.454062

H Acceptors

H Donor

LogD (pH = 5.5)

-2.4096444

LogD (pH = 7.4)

-2.4028864

Log P

-0.53297234

Molar Refractivity

182.8659

Polarizability

64.80861

Polar Surface Area

234.14

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

Boc-Ala-Gly-Pro-Arg-7-Amino-4-trifluoromethylcoumarinBoc-Ala-Gly-Pro-Arg-AFCBoc-AGPR-AFC

IUPAC name

tert-butyl N-[(1S)-1-({2-[(2S)-2-{[(1S)-4-carbamimidamido-1-{[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]carbamoyl}butyl]carbamoyl}pyrrolidin-1-yl]-2-oxoethyl}carbamoyl)ethyl]carbamate

IUPAC Traditional name

tert-butyl N-[(1S)-1-({2-[(2S)-2-{[(1S)-4-carbamimidamido-1-{[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyl}butyl]carbamoyl}pyrrolidin-1-yl]-2-oxoethyl}carbamoyl)ethyl]carbamate

Names and Identifiers

Registration numbers

PubChem SID

162105403

PubChem CID

25108564

Registration numbers

Properties

Safety Information

MSDS Link

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Product Information