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

C35H44F2N4O7S — CID 58635572

About N-[1-[[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-butylsulfonyl-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-butylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide (PubChem CID 58635572) has the molecular formula C35H44F2N4O7S and a molecular weight of 702.82 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-butylsulfonyl-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-butylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide
• PubChem CID: 58635572
• Molecular Formula: C35H44F2N4O7S
• Molecular Weight: 702.82 g/mol
• Exact Mass: 702.29
• IUPAC Name: N-[1-[[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methylheptan-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](O)[C@H](C(=O)NCc1ccccc1)C(C)C
• InChI: InChI=1S/C35H44F2N4O7S/c1-4-5-14-49(47,48)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: XGQRLUZSBRPCPF-JTLMUBJDSA-N
• XLogP: 2.71
• TPSA: 174.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	702.82
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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-butylsulfonyl-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-butylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide (CID 58635572) is N-[1-[[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-butylsulfonyl-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-butylsulfonyl-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-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](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-butylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide?

The InChIKey is XGQRLUZSBRPCPF-JTLMUBJDSA-N. The full InChI is InChI=1S/C35H44F2N4O7S/c1-4-5-14-49(47,48)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-butylsulfonyl-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-butylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide has a molecular weight of 702.82 g/mol, XLogP of 2.71, 18 rotatable bonds, 5 hydrogen bond donors, and 8 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-butylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 58635572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).