N-[(2S)-3-(2-fluorophenyl)-1-[[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]amino]-1-oxopropan-2-yl]-3-hydroxy-4-methylbenzamide

C34H44FN3O6S — CID 59412102

About N-[(2S)-3-(2-fluorophenyl)-1-[[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]amino]-1-oxopropan-2-yl]-3-hydroxy-4-methylbenzamide

N-[(2S)-3-(2-fluorophenyl)-1-[[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]amino]-1-oxopropan-2-yl]-3-hydroxy-4-methylbenzamide (PubChem CID 59412102) has the molecular formula C34H44FN3O6S and a molecular weight of 641.81 g/mol. Its IUPAC name is N-[(2S)-3-(2-fluorophenyl)-1-[[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]amino]-1-oxopropan-2-yl]-3-hydroxy-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[(2S)-3-(2-fluorophenyl)-1-[[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]amino]-1-oxopropan-2-yl]-3-hydroxy-4-methylbenzamide
• PubChem CID: 59412102
• Molecular Formula: C34H44FN3O6S
• Molecular Weight: 641.81 g/mol
• Exact Mass: 641.29
• IUPAC Name: N-[(2S)-3-(2-fluorophenyl)-1-[[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]amino]-1-oxopropan-2-yl]-3-hydroxy-4-methylbenzamide
• SMILES: Cc1ccc(S(=O)(=O)N(CC(C)C)[C@H](CO)CCCCNC(=O)[C@H](Cc2ccccc2F)NC(=O)c2ccc(C)c(O)c2)cc1
• InChI: InChI=1S/C34H44FN3O6S/c1-23(2)21-38(45(43,44)29-16-12-24(3)13-17-29)28(22-39)10-7-8-18-36-34(42)31(19-26-9-5-6-11-30(26)35)37-33(41)27-15-14-25(4)32(40)20-27/h5-6,9,11-17,20,23,28,31,39-40H,7-8,10,18-19,21-22H2,1-4H3,(H,36,42)(H,37,41)/t28-,31-/m0/s1
• InChIKey: NAKGLAHQWNSAAM-IZEXYCQBSA-N
• XLogP: 4.48
• TPSA: 136.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.81
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(2-fluorophenyl)-1-[[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]amino]-1-oxopropan-2-yl]-3-hydroxy-4-methylbenzamide?

The IUPAC name of N-[(2S)-3-(2-fluorophenyl)-1-[[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]amino]-1-oxopropan-2-yl]-3-hydroxy-4-methylbenzamide (CID 59412102) is N-[(2S)-3-(2-fluorophenyl)-1-[[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]amino]-1-oxopropan-2-yl]-3-hydroxy-4-methylbenzamide.

What is the SMILES notation for N-[(2S)-3-(2-fluorophenyl)-1-[[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]amino]-1-oxopropan-2-yl]-3-hydroxy-4-methylbenzamide?

The canonical SMILES for N-[(2S)-3-(2-fluorophenyl)-1-[[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]amino]-1-oxopropan-2-yl]-3-hydroxy-4-methylbenzamide is Cc1ccc(S(=O)(=O)N(CC(C)C)[C@H](CO)CCCCNC(=O)[C@H](Cc2ccccc2F)NC(=O)c2ccc(C)c(O)c2)cc1.

What is the InChIKey of N-[(2S)-3-(2-fluorophenyl)-1-[[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]amino]-1-oxopropan-2-yl]-3-hydroxy-4-methylbenzamide?

The InChIKey is NAKGLAHQWNSAAM-IZEXYCQBSA-N. The full InChI is InChI=1S/C34H44FN3O6S/c1-23(2)21-38(45(43,44)29-16-12-24(3)13-17-29)28(22-39)10-7-8-18-36-34(42)31(19-26-9-5-6-11-30(26)35)37-33(41)27-15-14-25(4)32(40)20-27/h5-6,9,11-17,20,23,28,31,39-40H,7-8,10,18-19,21-22H2,1-4H3,(H,36,42)(H,37,41)/t28-,31-/m0/s1.

What are the key properties of N-[(2S)-3-(2-fluorophenyl)-1-[[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]amino]-1-oxopropan-2-yl]-3-hydroxy-4-methylbenzamide?

N-[(2S)-3-(2-fluorophenyl)-1-[[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]amino]-1-oxopropan-2-yl]-3-hydroxy-4-methylbenzamide has a molecular weight of 641.81 g/mol, XLogP of 4.48, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-(2-fluorophenyl)-1-[[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]amino]-1-oxopropan-2-yl]-3-hydroxy-4-methylbenzamide is sourced from PubChem (CID 59412102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).