N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxo-3-pentylsulfonylpropan-2-yl]pyridine-3-carboxamide

C33H42F2N4O5S — CID 15942667

About N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxo-3-pentylsulfonylpropan-2-yl]pyridine-3-carboxamide

N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxo-3-pentylsulfonylpropan-2-yl]pyridine-3-carboxamide (PubChem CID 15942667) has the molecular formula C33H42F2N4O5S and a molecular weight of 644.79 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxo-3-pentylsulfonylpropan-2-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxo-3-pentylsulfonylpropan-2-yl]pyridine-3-carboxamide
• PubChem CID: 15942667
• Molecular Formula: C33H42F2N4O5S
• Molecular Weight: 644.79 g/mol
• Exact Mass: 644.28
• IUPAC Name: N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxo-3-pentylsulfonylpropan-2-yl]pyridine-3-carboxamide
• SMILES: CCCCCS(=O)(=O)C[C@@H](NC(=O)c1cccnc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
• InChI: InChI=1S/C33H42F2N4O5S/c1-3-5-6-13-45(43,44)22-30(39-32(41)26-11-8-12-36-20-26)33(42)38-29(17-25-15-27(34)18-28(35)16-25)31(40)21-37-19-24-10-7-9-23(4-2)14-24/h7-12,14-16,18,20,29-31,37,40H,3-6,13,17,19,21-22H2,1-2H3,(H,38,42)(H,39,41)/t29-,30+,31+/m0/s1
• InChIKey: IOTPZWJUHSYLHJ-OJDZSJEKSA-N
• XLogP: 3.50
• TPSA: 137.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.79
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxo-3-pentylsulfonylpropan-2-yl]pyridine-3-carboxamide?

The IUPAC name of N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxo-3-pentylsulfonylpropan-2-yl]pyridine-3-carboxamide (CID 15942667) is N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxo-3-pentylsulfonylpropan-2-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxo-3-pentylsulfonylpropan-2-yl]pyridine-3-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxo-3-pentylsulfonylpropan-2-yl]pyridine-3-carboxamide is CCCCCS(=O)(=O)C[C@@H](NC(=O)c1cccnc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1.

What is the InChIKey of N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxo-3-pentylsulfonylpropan-2-yl]pyridine-3-carboxamide?

The InChIKey is IOTPZWJUHSYLHJ-OJDZSJEKSA-N. The full InChI is InChI=1S/C33H42F2N4O5S/c1-3-5-6-13-45(43,44)22-30(39-32(41)26-11-8-12-36-20-26)33(42)38-29(17-25-15-27(34)18-28(35)16-25)31(40)21-37-19-24-10-7-9-23(4-2)14-24/h7-12,14-16,18,20,29-31,37,40H,3-6,13,17,19,21-22H2,1-2H3,(H,38,42)(H,39,41)/t29-,30+,31+/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxo-3-pentylsulfonylpropan-2-yl]pyridine-3-carboxamide?

N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxo-3-pentylsulfonylpropan-2-yl]pyridine-3-carboxamide has a molecular weight of 644.79 g/mol, XLogP of 3.50, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxo-3-pentylsulfonylpropan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 15942667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).