(2S)-N-[(2S,5R)-5-(cyclopentylmethyl)-1-(4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-6-hydroxy-2,6-dimethyl-4-oxoheptanamide

C31H45NO7 — CID 157399098

About (2S)-N-[(2S,5R)-5-(cyclopentylmethyl)-1-(4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-6-hydroxy-2,6-dimethyl-4-oxoheptanamide

(2S)-N-[(2S,5R)-5-(cyclopentylmethyl)-1-(4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-6-hydroxy-2,6-dimethyl-4-oxoheptanamide (PubChem CID 157399098) has the molecular formula C31H45NO7 and a molecular weight of 543.70 g/mol. Its IUPAC name is (2S)-N-[(2S,5R)-5-(cyclopentylmethyl)-1-(4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-6-hydroxy-2,6-dimethyl-4-oxoheptanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S,5R)-5-(cyclopentylmethyl)-1-(4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-6-hydroxy-2,6-dimethyl-4-oxoheptanamide
• PubChem CID: 157399098
• Molecular Formula: C31H45NO7
• Molecular Weight: 543.70 g/mol
• Exact Mass: 543.32
• IUPAC Name: (2S)-N-[(2S,5R)-5-(cyclopentylmethyl)-1-(4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-6-hydroxy-2,6-dimethyl-4-oxoheptanamide
• SMILES: COc1ccc(C[C@H](NC(=O)[C@@H](C)CC(=O)CC(C)(C)O)C(=O)C[C@@H](CC2CCCC2)C(=O)[C@@]2(C)CO2)cc1
• InChI: InChI=1S/C31H45NO7/c1-20(14-24(33)18-30(2,3)37)29(36)32-26(16-22-10-12-25(38-5)13-11-22)27(34)17-23(15-21-8-6-7-9-21)28(35)31(4)19-39-31/h10-13,20-21,23,26,37H,6-9,14-19H2,1-5H3,(H,32,36)/t20-,23+,26-,31+/m0/s1
• InChIKey: KETVCWNNJQDURR-HHRSCHMNSA-N
• XLogP: 3.99
• TPSA: 122.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.70
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,5R)-5-(cyclopentylmethyl)-1-(4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-6-hydroxy-2,6-dimethyl-4-oxoheptanamide?

The IUPAC name of (2S)-N-[(2S,5R)-5-(cyclopentylmethyl)-1-(4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-6-hydroxy-2,6-dimethyl-4-oxoheptanamide (CID 157399098) is (2S)-N-[(2S,5R)-5-(cyclopentylmethyl)-1-(4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-6-hydroxy-2,6-dimethyl-4-oxoheptanamide.

What is the SMILES notation for (2S)-N-[(2S,5R)-5-(cyclopentylmethyl)-1-(4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-6-hydroxy-2,6-dimethyl-4-oxoheptanamide?

The canonical SMILES for (2S)-N-[(2S,5R)-5-(cyclopentylmethyl)-1-(4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-6-hydroxy-2,6-dimethyl-4-oxoheptanamide is COc1ccc(C[C@H](NC(=O)[C@@H](C)CC(=O)CC(C)(C)O)C(=O)C[C@@H](CC2CCCC2)C(=O)[C@@]2(C)CO2)cc1.

What is the InChIKey of (2S)-N-[(2S,5R)-5-(cyclopentylmethyl)-1-(4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-6-hydroxy-2,6-dimethyl-4-oxoheptanamide?

The InChIKey is KETVCWNNJQDURR-HHRSCHMNSA-N. The full InChI is InChI=1S/C31H45NO7/c1-20(14-24(33)18-30(2,3)37)29(36)32-26(16-22-10-12-25(38-5)13-11-22)27(34)17-23(15-21-8-6-7-9-21)28(35)31(4)19-39-31/h10-13,20-21,23,26,37H,6-9,14-19H2,1-5H3,(H,32,36)/t20-,23+,26-,31+/m0/s1.

What are the key properties of (2S)-N-[(2S,5R)-5-(cyclopentylmethyl)-1-(4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-6-hydroxy-2,6-dimethyl-4-oxoheptanamide?

(2S)-N-[(2S,5R)-5-(cyclopentylmethyl)-1-(4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-6-hydroxy-2,6-dimethyl-4-oxoheptanamide has a molecular weight of 543.70 g/mol, XLogP of 3.99, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S,5R)-5-(cyclopentylmethyl)-1-(4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-6-hydroxy-2,6-dimethyl-4-oxoheptanamide is sourced from PubChem (CID 157399098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).