methyl N-[1-[[[5-[1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-cyclopropylmethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

C37H44N4O6S2 — CID 78097258

About methyl N-[1-[[[5-[1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-cyclopropylmethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

methyl N-[1-[[[5-[1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-cyclopropylmethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 78097258) has the molecular formula C37H44N4O6S2 and a molecular weight of 704.92 g/mol. Its IUPAC name is methyl N-[1-[[[5-[1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-cyclopropylmethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[[[5-[1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-cyclopropylmethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
• PubChem CID: 78097258
• Molecular Formula: C37H44N4O6S2
• Molecular Weight: 704.92 g/mol
• Exact Mass: 704.27
• IUPAC Name: methyl N-[1-[[[5-[1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-cyclopropylmethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)NC(c1ccc(C(CO)N(CC(C)C)S(=O)(=O)c2ccc(N)cc2)s1)C1CC1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C37H44N4O6S2/c1-24(2)22-41(49(45,46)29-18-16-28(38)17-19-29)30(23-42)31-20-21-32(48-31)34(27-14-15-27)39-36(43)35(40-37(44)47-3)33(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-13,16-21,24,27,30,33-35,42H,14-15,22-23,38H2,1-3H3,(H,39,43)(H,40,44)
• InChIKey: SDGWVQCQKMVUIE-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 151.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.92
LogP ≤ 5	5.83
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-(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-cyclopropylmethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[[[5-[1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-cyclopropylmethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 78097258) is methyl N-[1-[[[5-[1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-cyclopropylmethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[1-[[[5-[1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-cyclopropylmethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is COC(=O)NC(C(=O)NC(c1ccc(C(CO)N(CC(C)C)S(=O)(=O)c2ccc(N)cc2)s1)C1CC1)C(c1ccccc1)c1ccccc1.

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

The InChIKey is SDGWVQCQKMVUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N4O6S2/c1-24(2)22-41(49(45,46)29-18-16-28(38)17-19-29)30(23-42)31-20-21-32(48-31)34(27-14-15-27)39-36(43)35(40-37(44)47-3)33(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-13,16-21,24,27,30,33-35,42H,14-15,22-23,38H2,1-3H3,(H,39,43)(H,40,44).

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

methyl N-[1-[[[5-[1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-cyclopropylmethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 704.92 g/mol, XLogP of 5.83, 15 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-(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-cyclopropylmethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 78097258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).