2-(acetylsulfonylmethyl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-7-methyloctanamide

C30H44N2O6S — CID 59095992

About 2-(acetylsulfonylmethyl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-7-methyloctanamide

2-(acetylsulfonylmethyl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-7-methyloctanamide (PubChem CID 59095992) has the molecular formula C30H44N2O6S and a molecular weight of 560.76 g/mol. Its IUPAC name is 2-(acetylsulfonylmethyl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-7-methyloctanamide.

Molecular Properties

• Compound Name: 2-(acetylsulfonylmethyl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-7-methyloctanamide
• PubChem CID: 59095992
• Molecular Formula: C30H44N2O6S
• Molecular Weight: 560.76 g/mol
• Exact Mass: 560.29
• IUPAC Name: 2-(acetylsulfonylmethyl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-7-methyloctanamide
• SMILES: COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C(CCCCC(C)C)CS(=O)(=O)C(C)=O)c1
• InChI: InChI=1S/C30H44N2O6S/c1-22(2)11-8-9-15-26(21-39(36,37)23(3)33)30(35)32-28(18-24-12-6-5-7-13-24)29(34)20-31-19-25-14-10-16-27(17-25)38-4/h5-7,10,12-14,16-17,22,26,28-29,31,34H,8-9,11,15,18-21H2,1-4H3,(H,32,35)/t26?,28-,29+/m0/s1
• InChIKey: PVZDRCVNZHMUFS-GXRAEGJDSA-N
• XLogP: 3.67
• TPSA: 121.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.76
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(acetylsulfonylmethyl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-7-methyloctanamide?

The IUPAC name of 2-(acetylsulfonylmethyl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-7-methyloctanamide (CID 59095992) is 2-(acetylsulfonylmethyl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-7-methyloctanamide.

What is the SMILES notation for 2-(acetylsulfonylmethyl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-7-methyloctanamide?

The canonical SMILES for 2-(acetylsulfonylmethyl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-7-methyloctanamide is COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C(CCCCC(C)C)CS(=O)(=O)C(C)=O)c1.

What is the InChIKey of 2-(acetylsulfonylmethyl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-7-methyloctanamide?

The InChIKey is PVZDRCVNZHMUFS-GXRAEGJDSA-N. The full InChI is InChI=1S/C30H44N2O6S/c1-22(2)11-8-9-15-26(21-39(36,37)23(3)33)30(35)32-28(18-24-12-6-5-7-13-24)29(34)20-31-19-25-14-10-16-27(17-25)38-4/h5-7,10,12-14,16-17,22,26,28-29,31,34H,8-9,11,15,18-21H2,1-4H3,(H,32,35)/t26?,28-,29+/m0/s1.

What are the key properties of 2-(acetylsulfonylmethyl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-7-methyloctanamide?

2-(acetylsulfonylmethyl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-7-methyloctanamide has a molecular weight of 560.76 g/mol, XLogP of 3.67, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(acetylsulfonylmethyl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-7-methyloctanamide is sourced from PubChem (CID 59095992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).