(2S)-N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3-naphthalen-2-yl-2-(thiophen-2-ylsulfonylamino)propanamide

C33H42N4O6S3 — CID 24997987

About (2S)-N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3-naphthalen-2-yl-2-(thiophen-2-ylsulfonylamino)propanamide

(2S)-N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3-naphthalen-2-yl-2-(thiophen-2-ylsulfonylamino)propanamide (PubChem CID 24997987) has the molecular formula C33H42N4O6S3 and a molecular weight of 686.92 g/mol. Its IUPAC name is (2S)-N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3-naphthalen-2-yl-2-(thiophen-2-ylsulfonylamino)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3-naphthalen-2-yl-2-(thiophen-2-ylsulfonylamino)propanamide
• PubChem CID: 24997987
• Molecular Formula: C33H42N4O6S3
• Molecular Weight: 686.92 g/mol
• Exact Mass: 686.23
• IUPAC Name: (2S)-N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3-naphthalen-2-yl-2-(thiophen-2-ylsulfonylamino)propanamide
• SMILES: CC(C)CN([C@H](CO)CCCCNC(=O)[C@H](Cc1ccc2ccccc2c1)NS(=O)(=O)c1cccs1)S(=O)(=O)c1ccc(N)cc1
• InChI: InChI=1S/C33H42N4O6S3/c1-24(2)22-37(46(42,43)30-16-14-28(34)15-17-30)29(23-38)10-5-6-18-35-33(39)31(36-45(40,41)32-11-7-19-44-32)21-25-12-13-26-8-3-4-9-27(26)20-25/h3-4,7-9,11-17,19-20,24,29,31,36,38H,5-6,10,18,21-23,34H2,1-2H3,(H,35,39)/t29-,31-/m0/s1
• InChIKey: AWPZKRBLMTYKMI-SMCANUKXSA-N
• XLogP: 4.37
• TPSA: 158.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	686.92
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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)-N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3-naphthalen-2-yl-2-(thiophen-2-ylsulfonylamino)propanamide?

The IUPAC name of (2S)-N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3-naphthalen-2-yl-2-(thiophen-2-ylsulfonylamino)propanamide (CID 24997987) is (2S)-N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3-naphthalen-2-yl-2-(thiophen-2-ylsulfonylamino)propanamide.

What is the SMILES notation for (2S)-N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3-naphthalen-2-yl-2-(thiophen-2-ylsulfonylamino)propanamide?

The canonical SMILES for (2S)-N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3-naphthalen-2-yl-2-(thiophen-2-ylsulfonylamino)propanamide is CC(C)CN([C@H](CO)CCCCNC(=O)[C@H](Cc1ccc2ccccc2c1)NS(=O)(=O)c1cccs1)S(=O)(=O)c1ccc(N)cc1.

What is the InChIKey of (2S)-N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3-naphthalen-2-yl-2-(thiophen-2-ylsulfonylamino)propanamide?

The InChIKey is AWPZKRBLMTYKMI-SMCANUKXSA-N. The full InChI is InChI=1S/C33H42N4O6S3/c1-24(2)22-37(46(42,43)30-16-14-28(34)15-17-30)29(23-38)10-5-6-18-35-33(39)31(36-45(40,41)32-11-7-19-44-32)21-25-12-13-26-8-3-4-9-27(26)20-25/h3-4,7-9,11-17,19-20,24,29,31,36,38H,5-6,10,18,21-23,34H2,1-2H3,(H,35,39)/t29-,31-/m0/s1.

What are the key properties of (2S)-N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3-naphthalen-2-yl-2-(thiophen-2-ylsulfonylamino)propanamide?

(2S)-N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3-naphthalen-2-yl-2-(thiophen-2-ylsulfonylamino)propanamide has a molecular weight of 686.92 g/mol, XLogP of 4.37, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3-naphthalen-2-yl-2-(thiophen-2-ylsulfonylamino)propanamide is sourced from PubChem (CID 24997987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).