N-[(2S,3S,5R)-6-(3,3-dimethylbutylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-(2-oxopyrrolidin-1-yl)-5-prop-2-enoxybenzamide

C33H45N3O5 — CID 10196598

About N-[(2S,3S,5R)-6-(3,3-dimethylbutylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-(2-oxopyrrolidin-1-yl)-5-prop-2-enoxybenzamide

N-[(2S,3S,5R)-6-(3,3-dimethylbutylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-(2-oxopyrrolidin-1-yl)-5-prop-2-enoxybenzamide (PubChem CID 10196598) has the molecular formula C33H45N3O5 and a molecular weight of 563.74 g/mol. Its IUPAC name is N-[(2S,3S,5R)-6-(3,3-dimethylbutylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-(2-oxopyrrolidin-1-yl)-5-prop-2-enoxybenzamide.

Molecular Properties

• Compound Name: N-[(2S,3S,5R)-6-(3,3-dimethylbutylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-(2-oxopyrrolidin-1-yl)-5-prop-2-enoxybenzamide
• PubChem CID: 10196598
• Molecular Formula: C33H45N3O5
• Molecular Weight: 563.74 g/mol
• Exact Mass: 563.34
• IUPAC Name: N-[(2S,3S,5R)-6-(3,3-dimethylbutylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-(2-oxopyrrolidin-1-yl)-5-prop-2-enoxybenzamide
• SMILES: C=CCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@@H](C)C(=O)NCCC(C)(C)C)cc(N2CCCC2=O)c1
• InChI: InChI=1S/C33H45N3O5/c1-6-17-41-27-21-25(20-26(22-27)36-16-10-13-30(36)38)32(40)35-28(19-24-11-8-7-9-12-24)29(37)18-23(2)31(39)34-15-14-33(3,4)5/h6-9,11-12,20-23,28-29,37H,1,10,13-19H2,2-5H3,(H,34,39)(H,35,40)/t23-,28+,29+/m1/s1
• InChIKey: IPNQEHUEACIZGQ-MGONOCMRSA-N
• XLogP: 4.66
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.74
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,5R)-6-(3,3-dimethylbutylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-(2-oxopyrrolidin-1-yl)-5-prop-2-enoxybenzamide?

The IUPAC name of N-[(2S,3S,5R)-6-(3,3-dimethylbutylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-(2-oxopyrrolidin-1-yl)-5-prop-2-enoxybenzamide (CID 10196598) is N-[(2S,3S,5R)-6-(3,3-dimethylbutylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-(2-oxopyrrolidin-1-yl)-5-prop-2-enoxybenzamide.

What is the SMILES notation for N-[(2S,3S,5R)-6-(3,3-dimethylbutylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-(2-oxopyrrolidin-1-yl)-5-prop-2-enoxybenzamide?

The canonical SMILES for N-[(2S,3S,5R)-6-(3,3-dimethylbutylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-(2-oxopyrrolidin-1-yl)-5-prop-2-enoxybenzamide is C=CCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@@H](C)C(=O)NCCC(C)(C)C)cc(N2CCCC2=O)c1.

What is the InChIKey of N-[(2S,3S,5R)-6-(3,3-dimethylbutylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-(2-oxopyrrolidin-1-yl)-5-prop-2-enoxybenzamide?

The InChIKey is IPNQEHUEACIZGQ-MGONOCMRSA-N. The full InChI is InChI=1S/C33H45N3O5/c1-6-17-41-27-21-25(20-26(22-27)36-16-10-13-30(36)38)32(40)35-28(19-24-11-8-7-9-12-24)29(37)18-23(2)31(39)34-15-14-33(3,4)5/h6-9,11-12,20-23,28-29,37H,1,10,13-19H2,2-5H3,(H,34,39)(H,35,40)/t23-,28+,29+/m1/s1.

What are the key properties of N-[(2S,3S,5R)-6-(3,3-dimethylbutylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-(2-oxopyrrolidin-1-yl)-5-prop-2-enoxybenzamide?

N-[(2S,3S,5R)-6-(3,3-dimethylbutylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-(2-oxopyrrolidin-1-yl)-5-prop-2-enoxybenzamide has a molecular weight of 563.74 g/mol, XLogP of 4.66, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S,5R)-6-(3,3-dimethylbutylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-(2-oxopyrrolidin-1-yl)-5-prop-2-enoxybenzamide is sourced from PubChem (CID 10196598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).