methyl N-[9-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-10-hydroxy-3-oxo-1,1-diphenyl-5-(trifluoromethyl)decan-2-yl]carbamate

C34H42F3N3O6S — CID 74434678

About methyl N-[9-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-10-hydroxy-3-oxo-1,1-diphenyl-5-(trifluoromethyl)decan-2-yl]carbamate

methyl N-[9-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-10-hydroxy-3-oxo-1,1-diphenyl-5-(trifluoromethyl)decan-2-yl]carbamate (PubChem CID 74434678) has the molecular formula C34H42F3N3O6S and a molecular weight of 677.79 g/mol. Its IUPAC name is methyl N-[9-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-10-hydroxy-3-oxo-1,1-diphenyl-5-(trifluoromethyl)decan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[9-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-10-hydroxy-3-oxo-1,1-diphenyl-5-(trifluoromethyl)decan-2-yl]carbamate
• PubChem CID: 74434678
• Molecular Formula: C34H42F3N3O6S
• Molecular Weight: 677.79 g/mol
• Exact Mass: 677.27
• IUPAC Name: methyl N-[9-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-10-hydroxy-3-oxo-1,1-diphenyl-5-(trifluoromethyl)decan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)CC(CCCC(CO)N(C(C)C)S(=O)(=O)c1ccc(N)cc1)C(F)(F)F)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C34H42F3N3O6S/c1-23(2)40(47(44,45)29-19-17-27(38)18-20-29)28(22-41)16-10-15-26(34(35,36)37)21-30(42)32(39-33(43)46-3)31(24-11-6-4-7-12-24)25-13-8-5-9-14-25/h4-9,11-14,17-20,23,26,28,31-32,41H,10,15-16,21-22,38H2,1-3H3,(H,39,43)
• InChIKey: IGXVBHWDXRPJRP-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 139.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.79
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[9-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-10-hydroxy-3-oxo-1,1-diphenyl-5-(trifluoromethyl)decan-2-yl]carbamate?

The IUPAC name of methyl N-[9-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-10-hydroxy-3-oxo-1,1-diphenyl-5-(trifluoromethyl)decan-2-yl]carbamate (CID 74434678) is methyl N-[9-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-10-hydroxy-3-oxo-1,1-diphenyl-5-(trifluoromethyl)decan-2-yl]carbamate.

What is the SMILES notation for methyl N-[9-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-10-hydroxy-3-oxo-1,1-diphenyl-5-(trifluoromethyl)decan-2-yl]carbamate?

The canonical SMILES for methyl N-[9-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-10-hydroxy-3-oxo-1,1-diphenyl-5-(trifluoromethyl)decan-2-yl]carbamate is COC(=O)NC(C(=O)CC(CCCC(CO)N(C(C)C)S(=O)(=O)c1ccc(N)cc1)C(F)(F)F)C(c1ccccc1)c1ccccc1.

What is the InChIKey of methyl N-[9-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-10-hydroxy-3-oxo-1,1-diphenyl-5-(trifluoromethyl)decan-2-yl]carbamate?

The InChIKey is IGXVBHWDXRPJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42F3N3O6S/c1-23(2)40(47(44,45)29-19-17-27(38)18-20-29)28(22-41)16-10-15-26(34(35,36)37)21-30(42)32(39-33(43)46-3)31(24-11-6-4-7-12-24)25-13-8-5-9-14-25/h4-9,11-14,17-20,23,26,28,31-32,41H,10,15-16,21-22,38H2,1-3H3,(H,39,43).

What are the key properties of methyl N-[9-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-10-hydroxy-3-oxo-1,1-diphenyl-5-(trifluoromethyl)decan-2-yl]carbamate?

methyl N-[9-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-10-hydroxy-3-oxo-1,1-diphenyl-5-(trifluoromethyl)decan-2-yl]carbamate has a molecular weight of 677.79 g/mol, XLogP of 5.89, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[9-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-10-hydroxy-3-oxo-1,1-diphenyl-5-(trifluoromethyl)decan-2-yl]carbamate is sourced from PubChem (CID 74434678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).