N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]pyridine-3-carboxamide

C32H43N5O5S — CID 59412103

About N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]pyridine-3-carboxamide

N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]pyridine-3-carboxamide (PubChem CID 59412103) has the molecular formula C32H43N5O5S and a molecular weight of 609.79 g/mol. Its IUPAC name is N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]pyridine-3-carboxamide
• PubChem CID: 59412103
• Molecular Formula: C32H43N5O5S
• Molecular Weight: 609.79 g/mol
• Exact Mass: 609.30
• IUPAC Name: N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]pyridine-3-carboxamide
• SMILES: Cc1ccccc1C[C@H](NC(=O)c1cccnc1)C(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1
• InChI: InChI=1S/C32H43N5O5S/c1-23(2)21-37(43(41,42)29-15-13-27(33)14-16-29)28(22-38)12-6-7-18-35-32(40)30(19-25-10-5-4-9-24(25)3)36-31(39)26-11-8-17-34-20-26/h4-5,8-11,13-17,20,23,28,30,38H,6-7,12,18-19,21-22,33H2,1-3H3,(H,35,40)(H,36,39)/t28-,30-/m0/s1
• InChIKey: QBJVVXFVLNRMMD-JDXGNMNLSA-N
• XLogP: 3.31
• TPSA: 154.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.79
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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 N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]pyridine-3-carboxamide?

The IUPAC name of N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]pyridine-3-carboxamide (CID 59412103) is N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]pyridine-3-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]pyridine-3-carboxamide is Cc1ccccc1C[C@H](NC(=O)c1cccnc1)C(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1.

What is the InChIKey of N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]pyridine-3-carboxamide?

The InChIKey is QBJVVXFVLNRMMD-JDXGNMNLSA-N. The full InChI is InChI=1S/C32H43N5O5S/c1-23(2)21-37(43(41,42)29-15-13-27(33)14-16-29)28(22-38)12-6-7-18-35-32(40)30(19-25-10-5-4-9-24(25)3)36-31(39)26-11-8-17-34-20-26/h4-5,8-11,13-17,20,23,28,30,38H,6-7,12,18-19,21-22,33H2,1-3H3,(H,35,40)(H,36,39)/t28-,30-/m0/s1.

What are the key properties of N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]pyridine-3-carboxamide?

N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]pyridine-3-carboxamide has a molecular weight of 609.79 g/mol, XLogP of 3.31, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 59412103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).