N-[1-[[(2S,3R,4R)-5-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-methoxyethylsulfanyl)-5-oxopentan-2-yl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide

C34H42F2N4O7S2 — CID 10212345

About N-[1-[[(2S,3R,4R)-5-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-methoxyethylsulfanyl)-5-oxopentan-2-yl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide

N-[1-[[(2S,3R,4R)-5-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-methoxyethylsulfanyl)-5-oxopentan-2-yl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide (PubChem CID 10212345) has the molecular formula C34H42F2N4O7S2 and a molecular weight of 720.86 g/mol. Its IUPAC name is N-[1-[[(2S,3R,4R)-5-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-methoxyethylsulfanyl)-5-oxopentan-2-yl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[(2S,3R,4R)-5-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-methoxyethylsulfanyl)-5-oxopentan-2-yl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide
• PubChem CID: 10212345
• Molecular Formula: C34H42F2N4O7S2
• Molecular Weight: 720.86 g/mol
• Exact Mass: 720.25
• IUPAC Name: N-[1-[[(2S,3R,4R)-5-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-methoxyethylsulfanyl)-5-oxopentan-2-yl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide
• SMILES: CCCCS(=O)(=O)CC(NC(=O)c1cccnc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)[C@@H](SCCOC)C(=O)NCc1ccccc1
• InChI: InChI=1S/C34H42F2N4O7S2/c1-3-4-15-49(45,46)22-29(40-32(42)25-11-8-12-37-21-25)33(43)39-28(18-24-16-26(35)19-27(36)17-24)30(41)31(48-14-13-47-2)34(44)38-20-23-9-6-5-7-10-23/h5-12,16-17,19,21,28-31,41H,3-4,13-15,18,20,22H2,1-2H3,(H,38,44)(H,39,43)(H,40,42)/t28-,29?,30+,31+/m0/s1
• InChIKey: UXEGDAYBODSRBI-ZEUOATJXSA-N
• XLogP: 2.83
• TPSA: 163.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	720.86
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(2S,3R,4R)-5-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-methoxyethylsulfanyl)-5-oxopentan-2-yl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide?

The IUPAC name of N-[1-[[(2S,3R,4R)-5-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-methoxyethylsulfanyl)-5-oxopentan-2-yl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide (CID 10212345) is N-[1-[[(2S,3R,4R)-5-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-methoxyethylsulfanyl)-5-oxopentan-2-yl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-[1-[[(2S,3R,4R)-5-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-methoxyethylsulfanyl)-5-oxopentan-2-yl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide?

The canonical SMILES for N-[1-[[(2S,3R,4R)-5-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-methoxyethylsulfanyl)-5-oxopentan-2-yl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide is CCCCS(=O)(=O)CC(NC(=O)c1cccnc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)[C@@H](SCCOC)C(=O)NCc1ccccc1.

What is the InChIKey of N-[1-[[(2S,3R,4R)-5-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-methoxyethylsulfanyl)-5-oxopentan-2-yl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide?

The InChIKey is UXEGDAYBODSRBI-ZEUOATJXSA-N. The full InChI is InChI=1S/C34H42F2N4O7S2/c1-3-4-15-49(45,46)22-29(40-32(42)25-11-8-12-37-21-25)33(43)39-28(18-24-16-26(35)19-27(36)17-24)30(41)31(48-14-13-47-2)34(44)38-20-23-9-6-5-7-10-23/h5-12,16-17,19,21,28-31,41H,3-4,13-15,18,20,22H2,1-2H3,(H,38,44)(H,39,43)(H,40,42)/t28-,29?,30+,31+/m0/s1.

What are the key properties of N-[1-[[(2S,3R,4R)-5-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-methoxyethylsulfanyl)-5-oxopentan-2-yl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide?

N-[1-[[(2S,3R,4R)-5-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-methoxyethylsulfanyl)-5-oxopentan-2-yl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide has a molecular weight of 720.86 g/mol, XLogP of 2.83, 20 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[(2S,3R,4R)-5-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-methoxyethylsulfanyl)-5-oxopentan-2-yl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 10212345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).