N-[(2S)-3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[[(2S)-1-[(4-methylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide

C32H38N6O5 — CID 57149553

IUPACN-[(2S)-3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[[(2S)-1-[(4-methylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1ccc(CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](Cc2nc(C(C)(C)C)no2)NC(=O)c2cc(C)on2)cc1
InChIInChI=1S/C32H38N6O5/c1-20-11-13-23(14-12-20)19-33-28(39)24(16-15-22-9-7-6-8-10-22)34-29(40)25(35-30(41)26-17-21(2)42-37-26)18-27-36-31(38-43-27)32(3,4)5/h6-14,17,24-25H,15-16,18-19H2,1-5H3,(H,33,39)(H,34,40)(H,35,41)/t24-,25-/m0/s1
InChIKeyOHMJOYZRJHYMAE-DQEYMECFSA-N
MW586.69 g/mol
LogP3.75
Rot. Bonds12

About N-[(2S)-3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[[(2S)-1-[(4-methylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide

N-[(2S)-3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[[(2S)-1-[(4-methylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 57149553) has the molecular formula C32H38N6O5 and a molecular weight of 586.69 g/mol. Its IUPAC name is N-[(2S)-3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[[(2S)-1-[(4-methylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[[(2S)-1-[(4-methylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID57149553
Molecular FormulaC32H38N6O5
Molecular Weight586.69 g/mol
Exact Mass586.29
IUPAC NameN-[(2S)-3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[[(2S)-1-[(4-methylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1ccc(CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](Cc2nc(C(C)(C)C)no2)NC(=O)c2cc(C)on2)cc1
InChIInChI=1S/C32H38N6O5/c1-20-11-13-23(14-12-20)19-33-28(39)24(16-15-22-9-7-6-8-10-22)34-29(40)25(35-30(41)26-17-21(2)42-37-26)18-27-36-31(38-43-27)32(3,4)5/h6-14,17,24-25H,15-16,18-19H2,1-5H3,(H,33,39)(H,34,40)(H,35,41)/t24-,25-/m0/s1
InChIKeyOHMJOYZRJHYMAE-DQEYMECFSA-N
XLogP3.75
TPSA152.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.69
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[(2S)-3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[[(2S)-1-[(4-methylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[[(2S)-1-[(4-methylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(2S)-3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[[(2S)-1-[(4-methylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (CID 57149553) is N-[(2S)-3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[[(2S)-1-[(4-methylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[[(2S)-1-[(4-methylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(2S)-3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[[(2S)-1-[(4-methylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1ccc(CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](Cc2nc(C(C)(C)C)no2)NC(=O)c2cc(C)on2)cc1.
What is the InChIKey of N-[(2S)-3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[[(2S)-1-[(4-methylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is OHMJOYZRJHYMAE-DQEYMECFSA-N. The full InChI is InChI=1S/C32H38N6O5/c1-20-11-13-23(14-12-20)19-33-28(39)24(16-15-22-9-7-6-8-10-22)34-29(40)25(35-30(41)26-17-21(2)42-37-26)18-27-36-31(38-43-27)32(3,4)5/h6-14,17,24-25H,15-16,18-19H2,1-5H3,(H,33,39)(H,34,40)(H,35,41)/t24-,25-/m0/s1.
What are the key properties of N-[(2S)-3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[[(2S)-1-[(4-methylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
N-[(2S)-3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[[(2S)-1-[(4-methylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 586.69 g/mol, XLogP of 3.75, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[[(2S)-1-[(4-methylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 57149553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).