N-[(2S,5R)-5-benzyl-1-methoxy-6-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-3,6-dioxohexan-2-yl]-5-ethyl-1,2-oxazole-3-carboxamide

C29H39N3O7 — CID 159111175

About N-[(2S,5R)-5-benzyl-1-methoxy-6-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-3,6-dioxohexan-2-yl]-5-ethyl-1,2-oxazole-3-carboxamide

N-[(2S,5R)-5-benzyl-1-methoxy-6-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-3,6-dioxohexan-2-yl]-5-ethyl-1,2-oxazole-3-carboxamide (PubChem CID 159111175) has the molecular formula C29H39N3O7 and a molecular weight of 541.65 g/mol. Its IUPAC name is N-[(2S,5R)-5-benzyl-1-methoxy-6-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-3,6-dioxohexan-2-yl]-5-ethyl-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,5R)-5-benzyl-1-methoxy-6-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-3,6-dioxohexan-2-yl]-5-ethyl-1,2-oxazole-3-carboxamide
• PubChem CID: 159111175
• Molecular Formula: C29H39N3O7
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.28
• IUPAC Name: N-[(2S,5R)-5-benzyl-1-methoxy-6-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-3,6-dioxohexan-2-yl]-5-ethyl-1,2-oxazole-3-carboxamide
• SMILES: CCc1cc(C(=O)N[C@@H](COC)C(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)no1
• InChI: InChI=1S/C29H39N3O7/c1-6-21-15-23(32-39-21)28(36)31-24(16-37-5)25(33)14-20(13-19-10-8-7-9-11-19)27(35)30-22(12-18(2)3)26(34)29(4)17-38-29/h7-11,15,18,20,22,24H,6,12-14,16-17H2,1-5H3,(H,30,35)(H,31,36)/t20-,22+,24+,29-/m1/s1
• InChIKey: AQVCZDUUEKEBNK-IQZRRATKSA-N
• XLogP: 2.69
• TPSA: 140.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	2.69
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-[(2S,5R)-5-benzyl-1-methoxy-6-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-3,6-dioxohexan-2-yl]-5-ethyl-1,2-oxazole-3-carboxamide?

The IUPAC name of N-[(2S,5R)-5-benzyl-1-methoxy-6-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-3,6-dioxohexan-2-yl]-5-ethyl-1,2-oxazole-3-carboxamide (CID 159111175) is N-[(2S,5R)-5-benzyl-1-methoxy-6-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-3,6-dioxohexan-2-yl]-5-ethyl-1,2-oxazole-3-carboxamide.

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

The canonical SMILES for N-[(2S,5R)-5-benzyl-1-methoxy-6-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-3,6-dioxohexan-2-yl]-5-ethyl-1,2-oxazole-3-carboxamide is CCc1cc(C(=O)N[C@@H](COC)C(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)no1.

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

The InChIKey is AQVCZDUUEKEBNK-IQZRRATKSA-N. The full InChI is InChI=1S/C29H39N3O7/c1-6-21-15-23(32-39-21)28(36)31-24(16-37-5)25(33)14-20(13-19-10-8-7-9-11-19)27(35)30-22(12-18(2)3)26(34)29(4)17-38-29/h7-11,15,18,20,22,24H,6,12-14,16-17H2,1-5H3,(H,30,35)(H,31,36)/t20-,22+,24+,29-/m1/s1.

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

N-[(2S,5R)-5-benzyl-1-methoxy-6-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-3,6-dioxohexan-2-yl]-5-ethyl-1,2-oxazole-3-carboxamide has a molecular weight of 541.65 g/mol, XLogP of 2.69, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,5R)-5-benzyl-1-methoxy-6-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-3,6-dioxohexan-2-yl]-5-ethyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 159111175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).