(2S)-N'-(2,2-dimethylpropyl)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-N-[(2S)-1-[(4-methylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide

C32H41N5O5 — CID 57149552

IUPAC(2S)-N'-(2,2-dimethylpropyl)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-N-[(2S)-1-[(4-methylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide
SMILESCc1ccc(CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)c2cc(C)on2)cc1
InChIInChI=1S/C32H41N5O5/c1-21-11-13-24(14-12-21)19-33-29(39)25(16-15-23-9-7-6-8-10-23)35-30(40)26(18-28(38)34-20-32(3,4)5)36-31(41)27-17-22(2)42-37-27/h6-14,17,25-26H,15-16,18-20H2,1-5H3,(H,33,39)(H,34,38)(H,35,40)(H,36,41)/t25-,26-/m0/s1
InChIKeyKVWOEKNSWWTEAJ-UIOOFZCWSA-N
MW575.71 g/mol
LogP3.38
Rot. Bonds13

About (2S)-N'-(2,2-dimethylpropyl)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-N-[(2S)-1-[(4-methylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide

(2S)-N'-(2,2-dimethylpropyl)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-N-[(2S)-1-[(4-methylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide (PubChem CID 57149552) has the molecular formula C32H41N5O5 and a molecular weight of 575.71 g/mol. Its IUPAC name is (2S)-N'-(2,2-dimethylpropyl)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-N-[(2S)-1-[(4-methylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide.

Molecular Properties

Compound Name(2S)-N'-(2,2-dimethylpropyl)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-N-[(2S)-1-[(4-methylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide
PubChem CID57149552
Molecular FormulaC32H41N5O5
Molecular Weight575.71 g/mol
Exact Mass575.31
IUPAC Name(2S)-N'-(2,2-dimethylpropyl)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-N-[(2S)-1-[(4-methylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide
SMILESCc1ccc(CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)c2cc(C)on2)cc1
InChIInChI=1S/C32H41N5O5/c1-21-11-13-24(14-12-21)19-33-29(39)25(16-15-23-9-7-6-8-10-23)35-30(40)26(18-28(38)34-20-32(3,4)5)36-31(41)27-17-22(2)42-37-27/h6-14,17,25-26H,15-16,18-20H2,1-5H3,(H,33,39)(H,34,38)(H,35,40)(H,36,41)/t25-,26-/m0/s1
InChIKeyKVWOEKNSWWTEAJ-UIOOFZCWSA-N
XLogP3.38
TPSA142.43 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.71
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-N'-(2,2-dimethylpropyl)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-N-[(2S)-1-[(4-methylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N'-(2,2-dimethylpropyl)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-N-[(2S)-1-[(4-methylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide?
The IUPAC name of (2S)-N'-(2,2-dimethylpropyl)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-N-[(2S)-1-[(4-methylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide (CID 57149552) is (2S)-N'-(2,2-dimethylpropyl)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-N-[(2S)-1-[(4-methylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide.
What is the SMILES notation for (2S)-N'-(2,2-dimethylpropyl)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-N-[(2S)-1-[(4-methylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide?
The canonical SMILES for (2S)-N'-(2,2-dimethylpropyl)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-N-[(2S)-1-[(4-methylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide is Cc1ccc(CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)c2cc(C)on2)cc1.
What is the InChIKey of (2S)-N'-(2,2-dimethylpropyl)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-N-[(2S)-1-[(4-methylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide?
The InChIKey is KVWOEKNSWWTEAJ-UIOOFZCWSA-N. The full InChI is InChI=1S/C32H41N5O5/c1-21-11-13-24(14-12-21)19-33-29(39)25(16-15-23-9-7-6-8-10-23)35-30(40)26(18-28(38)34-20-32(3,4)5)36-31(41)27-17-22(2)42-37-27/h6-14,17,25-26H,15-16,18-20H2,1-5H3,(H,33,39)(H,34,38)(H,35,40)(H,36,41)/t25-,26-/m0/s1.
What are the key properties of (2S)-N'-(2,2-dimethylpropyl)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-N-[(2S)-1-[(4-methylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide?
(2S)-N'-(2,2-dimethylpropyl)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-N-[(2S)-1-[(4-methylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide has a molecular weight of 575.71 g/mol, XLogP of 3.38, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N'-(2,2-dimethylpropyl)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-N-[(2S)-1-[(4-methylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide is sourced from PubChem (CID 57149552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).