N-[(2S,3S)-4-[(4S)-6-cyclohexyl-4-ethenyl-7-methyl-5-oxo-1,3,6-thiadiazepan-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide

C31H39N3O5S — CID 142195113

About N-[(2S,3S)-4-[(4S)-6-cyclohexyl-4-ethenyl-7-methyl-5-oxo-1,3,6-thiadiazepan-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide

N-[(2S,3S)-4-[(4S)-6-cyclohexyl-4-ethenyl-7-methyl-5-oxo-1,3,6-thiadiazepan-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide (PubChem CID 142195113) has the molecular formula C31H39N3O5S and a molecular weight of 565.74 g/mol. Its IUPAC name is N-[(2S,3S)-4-[(4S)-6-cyclohexyl-4-ethenyl-7-methyl-5-oxo-1,3,6-thiadiazepan-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-4-[(4S)-6-cyclohexyl-4-ethenyl-7-methyl-5-oxo-1,3,6-thiadiazepan-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide
• PubChem CID: 142195113
• Molecular Formula: C31H39N3O5S
• Molecular Weight: 565.74 g/mol
• Exact Mass: 565.26
• IUPAC Name: N-[(2S,3S)-4-[(4S)-6-cyclohexyl-4-ethenyl-7-methyl-5-oxo-1,3,6-thiadiazepan-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide
• SMILES: C=C[C@H]1C(=O)N(C2CCCCC2)C(C)SCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1C
• InChI: InChI=1S/C31H39N3O5S/c1-4-26-30(38)34(23-14-9-6-10-15-23)21(3)40-19-33(26)31(39)28(36)25(18-22-12-7-5-8-13-22)32-29(37)24-16-11-17-27(35)20(24)2/h4-5,7-8,11-13,16-17,21,23,25-26,28,35-36H,1,6,9-10,14-15,18-19H2,2-3H3,(H,32,37)/t21?,25-,26-,28-/m0/s1
• InChIKey: NKICAMSFAMPRGC-RFLKPWPWSA-N
• XLogP: 4.00
• TPSA: 110.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.74
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-4-[(4S)-6-cyclohexyl-4-ethenyl-7-methyl-5-oxo-1,3,6-thiadiazepan-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide?

The IUPAC name of N-[(2S,3S)-4-[(4S)-6-cyclohexyl-4-ethenyl-7-methyl-5-oxo-1,3,6-thiadiazepan-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide (CID 142195113) is N-[(2S,3S)-4-[(4S)-6-cyclohexyl-4-ethenyl-7-methyl-5-oxo-1,3,6-thiadiazepan-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide.

What is the SMILES notation for N-[(2S,3S)-4-[(4S)-6-cyclohexyl-4-ethenyl-7-methyl-5-oxo-1,3,6-thiadiazepan-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide?

The canonical SMILES for N-[(2S,3S)-4-[(4S)-6-cyclohexyl-4-ethenyl-7-methyl-5-oxo-1,3,6-thiadiazepan-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide is C=C[C@H]1C(=O)N(C2CCCCC2)C(C)SCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1C.

What is the InChIKey of N-[(2S,3S)-4-[(4S)-6-cyclohexyl-4-ethenyl-7-methyl-5-oxo-1,3,6-thiadiazepan-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide?

The InChIKey is NKICAMSFAMPRGC-RFLKPWPWSA-N. The full InChI is InChI=1S/C31H39N3O5S/c1-4-26-30(38)34(23-14-9-6-10-15-23)21(3)40-19-33(26)31(39)28(36)25(18-22-12-7-5-8-13-22)32-29(37)24-16-11-17-27(35)20(24)2/h4-5,7-8,11-13,16-17,21,23,25-26,28,35-36H,1,6,9-10,14-15,18-19H2,2-3H3,(H,32,37)/t21?,25-,26-,28-/m0/s1.

What are the key properties of N-[(2S,3S)-4-[(4S)-6-cyclohexyl-4-ethenyl-7-methyl-5-oxo-1,3,6-thiadiazepan-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide?

N-[(2S,3S)-4-[(4S)-6-cyclohexyl-4-ethenyl-7-methyl-5-oxo-1,3,6-thiadiazepan-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide has a molecular weight of 565.74 g/mol, XLogP of 4.00, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-4-[(4S)-6-cyclohexyl-4-ethenyl-7-methyl-5-oxo-1,3,6-thiadiazepan-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide is sourced from PubChem (CID 142195113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).