N-[(2S)-1-[[(2S,3R,4R,5R)-5-benzamido-6-cyano-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide

C33H37F2N5O5S — CID 58651496

About N-[(2S)-1-[[(2S,3R,4R,5R)-5-benzamido-6-cyano-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide

N-[(2S)-1-[[(2S,3R,4R,5R)-5-benzamido-6-cyano-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide (PubChem CID 58651496) has the molecular formula C33H37F2N5O5S and a molecular weight of 653.75 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S,3R,4R,5R)-5-benzamido-6-cyano-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S,3R,4R,5R)-5-benzamido-6-cyano-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide
• PubChem CID: 58651496
• Molecular Formula: C33H37F2N5O5S
• Molecular Weight: 653.75 g/mol
• Exact Mass: 653.25
• IUPAC Name: N-[(2S)-1-[[(2S,3R,4R,5R)-5-benzamido-6-cyano-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide
• SMILES: CCCCSC[C@@H](NC(=O)c1cccnc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)[C@H](O)[C@@H](CC#N)NC(=O)c1ccccc1
• InChI: InChI=1S/C33H37F2N5O5S/c1-2-3-14-46-20-28(40-32(44)23-10-7-13-37-19-23)33(45)39-27(17-21-15-24(34)18-25(35)16-21)30(42)29(41)26(11-12-36)38-31(43)22-8-5-4-6-9-22/h4-10,13,15-16,18-19,26-30,41-42H,2-3,11,14,17,20H2,1H3,(H,38,43)(H,39,45)(H,40,44)/t26-,27+,28-,29-,30-/m1/s1
• InChIKey: SWASQBXTALWOLL-ONBQWJCTSA-N
• XLogP: 3.15
• TPSA: 164.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.75
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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,4R,5R)-5-benzamido-6-cyano-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide?

The IUPAC name of N-[(2S)-1-[[(2S,3R,4R,5R)-5-benzamido-6-cyano-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide (CID 58651496) is N-[(2S)-1-[[(2S,3R,4R,5R)-5-benzamido-6-cyano-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide.

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

The canonical SMILES for N-[(2S)-1-[[(2S,3R,4R,5R)-5-benzamido-6-cyano-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide is CCCCSC[C@@H](NC(=O)c1cccnc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)[C@H](O)[C@@H](CC#N)NC(=O)c1ccccc1.

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

The InChIKey is SWASQBXTALWOLL-ONBQWJCTSA-N. The full InChI is InChI=1S/C33H37F2N5O5S/c1-2-3-14-46-20-28(40-32(44)23-10-7-13-37-19-23)33(45)39-27(17-21-15-24(34)18-25(35)16-21)30(42)29(41)26(11-12-36)38-31(43)22-8-5-4-6-9-22/h4-10,13,15-16,18-19,26-30,41-42H,2-3,11,14,17,20H2,1H3,(H,38,43)(H,39,45)(H,40,44)/t26-,27+,28-,29-,30-/m1/s1.

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

N-[(2S)-1-[[(2S,3R,4R,5R)-5-benzamido-6-cyano-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide has a molecular weight of 653.75 g/mol, XLogP of 3.15, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S,3R,4R,5R)-5-benzamido-6-cyano-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 58651496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).