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

C30H37N3O6S — CID 142195175

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

N-[(2S,3S)-4-[(4S)-4-ethenyl-7-methyl-5-oxo-6-(oxolan-3-ylmethyl)-1,3,6-thiadiazepan-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide (PubChem CID 142195175) has the molecular formula C30H37N3O6S and a molecular weight of 567.71 g/mol. Its IUPAC name is N-[(2S,3S)-4-[(4S)-4-ethenyl-7-methyl-5-oxo-6-(oxolan-3-ylmethyl)-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)-4-ethenyl-7-methyl-5-oxo-6-(oxolan-3-ylmethyl)-1,3,6-thiadiazepan-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide
• PubChem CID: 142195175
• Molecular Formula: C30H37N3O6S
• Molecular Weight: 567.71 g/mol
• Exact Mass: 567.24
• IUPAC Name: N-[(2S,3S)-4-[(4S)-4-ethenyl-7-methyl-5-oxo-6-(oxolan-3-ylmethyl)-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(CC2CCOC2)C(C)SCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1C
• InChI: InChI=1S/C30H37N3O6S/c1-4-25-29(37)32(16-22-13-14-39-17-22)20(3)40-18-33(25)30(38)27(35)24(15-21-9-6-5-7-10-21)31-28(36)23-11-8-12-26(34)19(23)2/h4-12,20,22,24-25,27,34-35H,1,13-18H2,2-3H3,(H,31,36)/t20?,22?,24-,25-,27-/m0/s1
• InChIKey: WYWKKEUXTNDDDK-DJTYJHGCSA-N
• XLogP: 2.70
• TPSA: 119.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.71
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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)-4-ethenyl-7-methyl-5-oxo-6-(oxolan-3-ylmethyl)-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)-4-ethenyl-7-methyl-5-oxo-6-(oxolan-3-ylmethyl)-1,3,6-thiadiazepan-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide (CID 142195175) is N-[(2S,3S)-4-[(4S)-4-ethenyl-7-methyl-5-oxo-6-(oxolan-3-ylmethyl)-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)-4-ethenyl-7-methyl-5-oxo-6-(oxolan-3-ylmethyl)-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)-4-ethenyl-7-methyl-5-oxo-6-(oxolan-3-ylmethyl)-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(CC2CCOC2)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)-4-ethenyl-7-methyl-5-oxo-6-(oxolan-3-ylmethyl)-1,3,6-thiadiazepan-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide?

The InChIKey is WYWKKEUXTNDDDK-DJTYJHGCSA-N. The full InChI is InChI=1S/C30H37N3O6S/c1-4-25-29(37)32(16-22-13-14-39-17-22)20(3)40-18-33(25)30(38)27(35)24(15-21-9-6-5-7-10-21)31-28(36)23-11-8-12-26(34)19(23)2/h4-12,20,22,24-25,27,34-35H,1,13-18H2,2-3H3,(H,31,36)/t20?,22?,24-,25-,27-/m0/s1.

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

N-[(2S,3S)-4-[(4S)-4-ethenyl-7-methyl-5-oxo-6-(oxolan-3-ylmethyl)-1,3,6-thiadiazepan-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide has a molecular weight of 567.71 g/mol, XLogP of 2.70, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-4-[(4S)-4-ethenyl-7-methyl-5-oxo-6-(oxolan-3-ylmethyl)-1,3,6-thiadiazepan-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide is sourced from PubChem (CID 142195175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).