CAS 3554-92-4|tert-butyl N-(1-{[1-({4-carbamimidamido-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]butyl}carbamoyl)-2-hydroxypropyl]carbamoyl}-3-methylbutyl)carbamate|tert-butyl N-(1-{[1-({4-carbami...

General Information

Structure

Molecular Formula

C₃₁H₄₇N₇O₈

Molecular Mass

645.74698

Exact Mass

645.3486115

Charge

InChI

InChI=1S/C31H47N7O8/c1-16(2)13-22(37-30(44)46-31(5,6)7)27(42)38-25(18(4)39)28(43)36-21(9-8-12-34-29(32)33)26(41)35-19-10-11-20-17(3)14-24(40)45-23(20)15-19/h10-11,14-16,18,21-22,25,39H,8-9,12-13H2,1-7H3,(H,35,41)(H,36,43)(H,37,44)(H,38,42)(H4,32,33,34)

InChIKey

FYFOYUJBUKFPIP-UHFFFAOYSA-N

Canonic Smiles

CC(CC(C(=O)NC(C(=O)NC(C(=O)Nc1ccc2c(c1)oc(=O)cc2C)CCCNC(=N)N)C(O)C)NC(=O)OC(C)(C)C)C

Isomeric Smiles

CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NC(C(C)O)C(=O)NC(CCCNC(=N)N)C(=O)Nc1ccc2c(C)cc(=O)oc2c1

Calculated Properties

JChem

Acid pKa

11.929779

H Acceptors

H Donor

LogD (pH = 5.5)

-1.3176808

LogD (pH = 7.4)

-1.3110975

Log P

0.5372207

Molar Refractivity

181.0769

Polarizability

65.47831

Polar Surface Area

234.06

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

tert-butyl N-(1-{[1-({4-carbamimidamido-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]butyl}carbamoyl)-2-hydroxypropyl]carbamoyl}-3-methylbutyl)carbamate

IUPAC Traditional name

tert-butyl N-(1-{[1-({4-carbamimidamido-1-[(4-methyl-2-oxochromen-7-yl)carbamoyl]butyl}carbamoyl)-2-hydroxypropyl]carbamoyl}-3-methylbutyl)carbamate

Synonyms

N-α-t-BOC-L-LEU-L-THR-L-ARG-4-METHYLCOUMARYL-7-AMIDE

Names and Identifiers

Registration numbers

CAS Number

3554-92-4

PubChem CID

12814349

PubChem SID

162090367