N-[1-[[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide

C35H44F2N4O5S — CID 142205148

About N-[1-[[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide

N-[1-[[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide (PubChem CID 142205148) has the molecular formula C35H44F2N4O5S and a molecular weight of 670.82 g/mol. Its IUPAC name is N-[1-[[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide
• PubChem CID: 142205148
• Molecular Formula: C35H44F2N4O5S
• Molecular Weight: 670.82 g/mol
• Exact Mass: 670.30
• IUPAC Name: N-[1-[[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide
• SMILES: CCCCSCC(NC(=O)c1cccnc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)[C@H](O)[C@H](C(=O)NCc1ccccc1)C(C)C
• InChI: InChI=1S/C35H44F2N4O5S/c1-4-5-14-47-21-29(41-33(44)25-12-9-13-38-20-25)34(45)40-28(17-24-15-26(36)18-27(37)16-24)31(42)32(43)30(22(2)3)35(46)39-19-23-10-7-6-8-11-23/h6-13,15-16,18,20,22,28-32,42-43H,4-5,14,17,19,21H2,1-3H3,(H,39,46)(H,40,45)(H,41,44)/t28-,29?,30+,31+,32+/m0/s1
• InChIKey: FOSSRBZVNKSECC-JTLMUBJDSA-N
• XLogP: 4.03
• TPSA: 140.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.82
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	5
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-[1-[[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide?

The IUPAC name of N-[1-[[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide (CID 142205148) is N-[1-[[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-[1-[[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide?

The canonical SMILES for N-[1-[[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide is CCCCSCC(NC(=O)c1cccnc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)[C@H](O)[C@H](C(=O)NCc1ccccc1)C(C)C.

What is the InChIKey of N-[1-[[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide?

The InChIKey is FOSSRBZVNKSECC-JTLMUBJDSA-N. The full InChI is InChI=1S/C35H44F2N4O5S/c1-4-5-14-47-21-29(41-33(44)25-12-9-13-38-20-25)34(45)40-28(17-24-15-26(36)18-27(37)16-24)31(42)32(43)30(22(2)3)35(46)39-19-23-10-7-6-8-11-23/h6-13,15-16,18,20,22,28-32,42-43H,4-5,14,17,19,21H2,1-3H3,(H,39,46)(H,40,45)(H,41,44)/t28-,29?,30+,31+,32+/m0/s1.

What are the key properties of N-[1-[[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide?

N-[1-[[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide has a molecular weight of 670.82 g/mol, XLogP of 4.03, 18 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 142205148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).