N-[(2R,5R)-6-[[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-3-methyl-1,2-oxazole-5-carboxamide

C30H39N3O7 — CID 158335042

About N-[(2R,5R)-6-[[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-3-methyl-1,2-oxazole-5-carboxamide

N-[(2R,5R)-6-[[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-3-methyl-1,2-oxazole-5-carboxamide (PubChem CID 158335042) has the molecular formula C30H39N3O7 and a molecular weight of 553.66 g/mol. Its IUPAC name is N-[(2R,5R)-6-[[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-3-methyl-1,2-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2R,5R)-6-[[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-3-methyl-1,2-oxazole-5-carboxamide
• PubChem CID: 158335042
• Molecular Formula: C30H39N3O7
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.28
• IUPAC Name: N-[(2R,5R)-6-[[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-3-methyl-1,2-oxazole-5-carboxamide
• SMILES: COc1ccc(C[C@H](CC(=O)[C@@H](C)NC(=O)c2cc(C)no2)C(=O)N[C@@H](CC2CCCC2)C(=O)[C@@]2(C)CO2)cc1
• InChI: InChI=1S/C30H39N3O7/c1-18-13-26(40-33-18)29(37)31-19(2)25(34)16-22(14-21-9-11-23(38-4)12-10-21)28(36)32-24(15-20-7-5-6-8-20)27(35)30(3)17-39-30/h9-13,19-20,22,24H,5-8,14-17H2,1-4H3,(H,31,37)(H,32,36)/t19-,22-,24+,30-/m1/s1
• InChIKey: VRQCFEBGXKYDPJ-AYAZPSRDSA-N
• XLogP: 3.35
• TPSA: 140.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R,5R)-6-[[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-3-methyl-1,2-oxazole-5-carboxamide?

The IUPAC name of N-[(2R,5R)-6-[[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-3-methyl-1,2-oxazole-5-carboxamide (CID 158335042) is N-[(2R,5R)-6-[[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-3-methyl-1,2-oxazole-5-carboxamide.

What is the SMILES notation for N-[(2R,5R)-6-[[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-3-methyl-1,2-oxazole-5-carboxamide?

The canonical SMILES for N-[(2R,5R)-6-[[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-3-methyl-1,2-oxazole-5-carboxamide is COc1ccc(C[C@H](CC(=O)[C@@H](C)NC(=O)c2cc(C)no2)C(=O)N[C@@H](CC2CCCC2)C(=O)[C@@]2(C)CO2)cc1.

What is the InChIKey of N-[(2R,5R)-6-[[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-3-methyl-1,2-oxazole-5-carboxamide?

The InChIKey is VRQCFEBGXKYDPJ-AYAZPSRDSA-N. The full InChI is InChI=1S/C30H39N3O7/c1-18-13-26(40-33-18)29(37)31-19(2)25(34)16-22(14-21-9-11-23(38-4)12-10-21)28(36)32-24(15-20-7-5-6-8-20)27(35)30(3)17-39-30/h9-13,19-20,22,24H,5-8,14-17H2,1-4H3,(H,31,37)(H,32,36)/t19-,22-,24+,30-/m1/s1.

What are the key properties of N-[(2R,5R)-6-[[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-3-methyl-1,2-oxazole-5-carboxamide?

N-[(2R,5R)-6-[[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-3-methyl-1,2-oxazole-5-carboxamide has a molecular weight of 553.66 g/mol, XLogP of 3.35, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,5R)-6-[[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-3-methyl-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 158335042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).