methyl N-[1-[[5-[1-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

C33H38N4O6S2 — CID 78097297

About methyl N-[1-[[5-[1-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

methyl N-[1-[[5-[1-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 78097297) has the molecular formula C33H38N4O6S2 and a molecular weight of 650.82 g/mol. Its IUPAC name is methyl N-[1-[[5-[1-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[[5-[1-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
• PubChem CID: 78097297
• Molecular Formula: C33H38N4O6S2
• Molecular Weight: 650.82 g/mol
• Exact Mass: 650.22
• IUPAC Name: methyl N-[1-[[5-[1-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)NCc1ccc(C(CO)N(C(C)C)S(=O)(=O)c2ccc(N)cc2)s1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C33H38N4O6S2/c1-22(2)37(45(41,42)27-17-14-25(34)15-18-27)28(21-38)29-19-16-26(44-29)20-35-32(39)31(36-33(40)43-3)30(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-19,22,28,30-31,38H,20-21,34H2,1-3H3,(H,35,39)(H,36,40)
• InChIKey: DSBOXJPBOOOVEQ-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 151.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.82
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[[5-[1-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[[5-[1-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 78097297) is methyl N-[1-[[5-[1-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[[5-[1-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[[5-[1-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is COC(=O)NC(C(=O)NCc1ccc(C(CO)N(C(C)C)S(=O)(=O)c2ccc(N)cc2)s1)C(c1ccccc1)c1ccccc1.

What is the InChIKey of methyl N-[1-[[5-[1-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The InChIKey is DSBOXJPBOOOVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O6S2/c1-22(2)37(45(41,42)27-17-14-25(34)15-18-27)28(21-38)29-19-16-26(44-29)20-35-32(39)31(36-33(40)43-3)30(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-19,22,28,30-31,38H,20-21,34H2,1-3H3,(H,35,39)(H,36,40).

What are the key properties of methyl N-[1-[[5-[1-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

methyl N-[1-[[5-[1-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 650.82 g/mol, XLogP of 4.64, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[[5-[1-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 78097297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).