tert-butyl N-[(2S,5R)-5-benzyl-5-{[(1S)-3-carbamoyl-1-{[(1R)-1-carbamoyl-2-phenylethyl]carbamoyl}propyl]carbamoyl}-3-oxo-1-phenylpentan-2-yl]carbamate|tert-butyl N-[(2S,5R)-5-benzyl-5-{[(1S)-3-carba...

General Information

Structure

Molecular Formula

C₃₈H₄₇N₅O₇

Molecular Mass

685.80908

Exact Mass

685.34754887

Charge

InChI

InChI=1S/C38H47N5O7/c1-38(2,3)50-37(49)43-30(22-26-15-9-5-10-16-26)32(44)24-28(21-25-13-7-4-8-14-25)35(47)41-29(19-20-33(39)45)36(48)42-31(34(40)46)23-27-17-11-6-12-18-27/h4-18,28-31H,19-24H2,1-3H3,(H2,39,45)(H2,40,46)(H,41,47)(H,42,48)(H,43,49)/t28-,29+,30+,31-/m1/s1

InChIKey

DDOOHEYBNHOFCV-QNRWOPMTSA-N

Canonic Smiles

NC(=O)CC[C@@H](C(=O)N[C@@H](C(=O)N)Cc1ccccc1)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)Cc1ccccc1

Isomeric Smiles

CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@H](Cc1ccccc1)C(=O)N

Calculated Properties

JChem

Acid pKa

12.128382

H Acceptors

H Donor

LogD (pH = 5.5)

3.4618115

LogD (pH = 7.4)

3.4618049

Log P

3.461812

Molar Refractivity

187.3528

Polarizability

73.17675

Polar Surface Area

199.78

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

2.76

LOG S

-5.7

Solubility (Water)

1.38e-03 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

tert-butyl N-[(2S,5R)-5-benzyl-5-{[(1S)-3-carbamoyl-1-{[(1R)-1-carbamoyl-2-phenylethyl]carbamoyl}propyl]carbamoyl}-3-oxo-1-phenylpentan-2-yl]carbamate

IUPAC name

tert-butyl N-[(2S,5R)-5-benzyl-5-{[(1S)-3-carbamoyl-1-{[(1R)-1-carbamoyl-2-phenylethyl]carbamoyl}propyl]carbamoyl}-3-oxo-1-phenylpentan-2-yl]carbamate

Synonyms

{(1s)-1-Benzyl-4-[3-Carbamoyl-1-(1-Carbamoyl-2-Phenyl-Ethylcarbamoyl)-(S)-Propylcarbamoyl]-2-Oxo-5-Phenyl-Pentyl}-Carbamic Acid Tert-Butyl Ester

Names and Identifiers

Registration numbers

PubChem CID

46936955

PubChem SID

16096738546507702

Registration numbers

Properties

No Data Available

Click here to submit data