[(2S)-1-[[(5S)-5-[(4-amino-3-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid

C32H41ClN4O6S — CID 172822931

About [(2S)-1-[[(5S)-5-[(4-amino-3-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid

[(2S)-1-[[(5S)-5-[(4-amino-3-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid (PubChem CID 172822931) has the molecular formula C32H41ClN4O6S and a molecular weight of 645.22 g/mol. Its IUPAC name is [(2S)-1-[[(5S)-5-[(4-amino-3-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[[(5S)-5-[(4-amino-3-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid
• PubChem CID: 172822931
• Molecular Formula: C32H41ClN4O6S
• Molecular Weight: 645.22 g/mol
• Exact Mass: 644.24
• IUPAC Name: [(2S)-1-[[(5S)-5-[(4-amino-3-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid
• SMILES: CC(C)CN([C@H](CO)CCCCNC(=O)[C@@H](NC(=O)O)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)c(Cl)c1
• InChI: InChI=1S/C32H41ClN4O6S/c1-22(2)20-37(44(42,43)26-16-17-28(34)27(33)19-26)25(21-38)15-9-10-18-35-31(39)30(36-32(40)41)29(23-11-5-3-6-12-23)24-13-7-4-8-14-24/h3-8,11-14,16-17,19,22,25,29-30,36,38H,9-10,15,18,20-21,34H2,1-2H3,(H,35,39)(H,40,41)/t25-,30-/m0/s1
• InChIKey: ULUVCSKEEANCHF-QCDSWUKFSA-N
• XLogP: 4.68
• TPSA: 162.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.22
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(5S)-5-[(4-amino-3-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid?

The IUPAC name of [(2S)-1-[[(5S)-5-[(4-amino-3-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid (CID 172822931) is [(2S)-1-[[(5S)-5-[(4-amino-3-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-1-[[(5S)-5-[(4-amino-3-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-1-[[(5S)-5-[(4-amino-3-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid is CC(C)CN([C@H](CO)CCCCNC(=O)[C@@H](NC(=O)O)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)c(Cl)c1.

What is the InChIKey of [(2S)-1-[[(5S)-5-[(4-amino-3-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid?

The InChIKey is ULUVCSKEEANCHF-QCDSWUKFSA-N. The full InChI is InChI=1S/C32H41ClN4O6S/c1-22(2)20-37(44(42,43)26-16-17-28(34)27(33)19-26)25(21-38)15-9-10-18-35-31(39)30(36-32(40)41)29(23-11-5-3-6-12-23)24-13-7-4-8-14-24/h3-8,11-14,16-17,19,22,25,29-30,36,38H,9-10,15,18,20-21,34H2,1-2H3,(H,35,39)(H,40,41)/t25-,30-/m0/s1.

What are the key properties of [(2S)-1-[[(5S)-5-[(4-amino-3-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid?

[(2S)-1-[[(5S)-5-[(4-amino-3-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid has a molecular weight of 645.22 g/mol, XLogP of 4.68, 16 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(5S)-5-[(4-amino-3-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid is sourced from PubChem (CID 172822931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).