methyl N-[1-[[7-[(4-aminophenyl)sulfinyl-propylamino]-8-hydroxyoctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

C34H46N4O5S — CID 143782420

About methyl N-[1-[[7-[(4-aminophenyl)sulfinyl-propylamino]-8-hydroxyoctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

methyl N-[1-[[7-[(4-aminophenyl)sulfinyl-propylamino]-8-hydroxyoctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 143782420) has the molecular formula C34H46N4O5S and a molecular weight of 622.83 g/mol. Its IUPAC name is methyl N-[1-[[7-[(4-aminophenyl)sulfinyl-propylamino]-8-hydroxyoctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[[7-[(4-aminophenyl)sulfinyl-propylamino]-8-hydroxyoctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
• PubChem CID: 143782420
• Molecular Formula: C34H46N4O5S
• Molecular Weight: 622.83 g/mol
• Exact Mass: 622.32
• IUPAC Name: methyl N-[1-[[7-[(4-aminophenyl)sulfinyl-propylamino]-8-hydroxyoctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
• SMILES: CCCN(C(CO)CCCC(CC)NC(=O)C(NC(=O)OC)C(c1ccccc1)c1ccccc1)S(=O)c1ccc(N)cc1
• InChI: InChI=1S/C34H46N4O5S/c1-4-23-38(44(42)30-21-19-27(35)20-22-30)29(24-39)18-12-17-28(5-2)36-33(40)32(37-34(41)43-3)31(25-13-8-6-9-14-25)26-15-10-7-11-16-26/h6-11,13-16,19-22,28-29,31-32,39H,4-5,12,17-18,23-24,35H2,1-3H3,(H,36,40)(H,37,41)
• InChIKey: GAMMJKRPRCMJMY-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 133.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.83
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[[7-[(4-aminophenyl)sulfinyl-propylamino]-8-hydroxyoctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[[7-[(4-aminophenyl)sulfinyl-propylamino]-8-hydroxyoctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 143782420) is methyl N-[1-[[7-[(4-aminophenyl)sulfinyl-propylamino]-8-hydroxyoctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[[7-[(4-aminophenyl)sulfinyl-propylamino]-8-hydroxyoctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[[7-[(4-aminophenyl)sulfinyl-propylamino]-8-hydroxyoctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is CCCN(C(CO)CCCC(CC)NC(=O)C(NC(=O)OC)C(c1ccccc1)c1ccccc1)S(=O)c1ccc(N)cc1.

What is the InChIKey of methyl N-[1-[[7-[(4-aminophenyl)sulfinyl-propylamino]-8-hydroxyoctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The InChIKey is GAMMJKRPRCMJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N4O5S/c1-4-23-38(44(42)30-21-19-27(35)20-22-30)29(24-39)18-12-17-28(5-2)36-33(40)32(37-34(41)43-3)31(25-13-8-6-9-14-25)26-15-10-7-11-16-26/h6-11,13-16,19-22,28-29,31-32,39H,4-5,12,17-18,23-24,35H2,1-3H3,(H,36,40)(H,37,41).

What are the key properties of methyl N-[1-[[7-[(4-aminophenyl)sulfinyl-propylamino]-8-hydroxyoctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

methyl N-[1-[[7-[(4-aminophenyl)sulfinyl-propylamino]-8-hydroxyoctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 622.83 g/mol, XLogP of 4.99, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[[7-[(4-aminophenyl)sulfinyl-propylamino]-8-hydroxyoctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 143782420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).