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

C32H43N5O5S — CID 70293386

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

N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-5-hydroxypentyl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]-6-methylpyridine-3-carboxamide (PubChem CID 70293386) has the molecular formula C32H43N5O5S and a molecular weight of 609.79 g/mol. Its IUPAC name is N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-5-hydroxypentyl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]-6-methylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-5-hydroxypentyl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]-6-methylpyridine-3-carboxamide
• PubChem CID: 70293386
• Molecular Formula: C32H43N5O5S
• Molecular Weight: 609.79 g/mol
• Exact Mass: 609.30
• IUPAC Name: N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-5-hydroxypentyl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]-6-methylpyridine-3-carboxamide
• SMILES: Cc1ccc(C(=O)N[C@@H](Cc2ccccc2C)C(=O)NCCCCC(O)N(CC(C)C)S(=O)(=O)c2ccc(N)cc2)cn1
• InChI: InChI=1S/C32H43N5O5S/c1-22(2)21-37(43(41,42)28-16-14-27(33)15-17-28)30(38)11-7-8-18-34-32(40)29(19-25-10-6-5-9-23(25)3)36-31(39)26-13-12-24(4)35-20-26/h5-6,9-10,12-17,20,22,29-30,38H,7-8,11,18-19,21,33H2,1-4H3,(H,34,40)(H,36,39)/t29-,30?/m0/s1
• InChIKey: AAOFGOWIPPBFNM-UFXYQILXSA-N
• XLogP: 3.57
• TPSA: 154.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.79
LogP ≤ 5	3.57
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-5-hydroxypentyl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]-6-methylpyridine-3-carboxamide?

The IUPAC name of N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-5-hydroxypentyl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]-6-methylpyridine-3-carboxamide (CID 70293386) is N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-5-hydroxypentyl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]-6-methylpyridine-3-carboxamide.

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

The canonical SMILES for N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-5-hydroxypentyl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]-6-methylpyridine-3-carboxamide is Cc1ccc(C(=O)N[C@@H](Cc2ccccc2C)C(=O)NCCCCC(O)N(CC(C)C)S(=O)(=O)c2ccc(N)cc2)cn1.

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

The InChIKey is AAOFGOWIPPBFNM-UFXYQILXSA-N. The full InChI is InChI=1S/C32H43N5O5S/c1-22(2)21-37(43(41,42)28-16-14-27(33)15-17-28)30(38)11-7-8-18-34-32(40)29(19-25-10-6-5-9-23(25)3)36-31(39)26-13-12-24(4)35-20-26/h5-6,9-10,12-17,20,22,29-30,38H,7-8,11,18-19,21,33H2,1-4H3,(H,34,40)(H,36,39)/t29-,30?/m0/s1.

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

N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-5-hydroxypentyl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]-6-methylpyridine-3-carboxamide has a molecular weight of 609.79 g/mol, XLogP of 3.57, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-5-hydroxypentyl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 70293386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).