N-[(2S)-1-[[(2S,3R,4R,5R)-5-benzamido-3,4-dihydroxy-7-methoxy-1-phenylheptan-2-yl]amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide

C34H44N4O6S — CID 58651487

About N-[(2S)-1-[[(2S,3R,4R,5R)-5-benzamido-3,4-dihydroxy-7-methoxy-1-phenylheptan-2-yl]amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide

N-[(2S)-1-[[(2S,3R,4R,5R)-5-benzamido-3,4-dihydroxy-7-methoxy-1-phenylheptan-2-yl]amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide (PubChem CID 58651487) has the molecular formula C34H44N4O6S and a molecular weight of 636.82 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S,3R,4R,5R)-5-benzamido-3,4-dihydroxy-7-methoxy-1-phenylheptan-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-3,4-dihydroxy-7-methoxy-1-phenylheptan-2-yl]amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide
• PubChem CID: 58651487
• Molecular Formula: C34H44N4O6S
• Molecular Weight: 636.82 g/mol
• Exact Mass: 636.30
• IUPAC Name: N-[(2S)-1-[[(2S,3R,4R,5R)-5-benzamido-3,4-dihydroxy-7-methoxy-1-phenylheptan-2-yl]amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide
• SMILES: CCCCSC[C@@H](NC(=O)c1cccnc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@@H](CCOC)NC(=O)c1ccccc1
• InChI: InChI=1S/C34H44N4O6S/c1-3-4-20-45-23-29(38-33(42)26-16-11-18-35-22-26)34(43)37-28(21-24-12-7-5-8-13-24)31(40)30(39)27(17-19-44-2)36-32(41)25-14-9-6-10-15-25/h5-16,18,22,27-31,39-40H,3-4,17,19-21,23H2,1-2H3,(H,36,41)(H,37,43)(H,38,42)/t27-,28+,29-,30-,31-/m1/s1
• InChIKey: JLYUZMUHRBVOHX-OIERXHDDSA-N
• XLogP: 3.00
• TPSA: 149.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.82
LogP ≤ 5	3.00
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-3,4-dihydroxy-7-methoxy-1-phenylheptan-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-3,4-dihydroxy-7-methoxy-1-phenylheptan-2-yl]amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide (CID 58651487) is N-[(2S)-1-[[(2S,3R,4R,5R)-5-benzamido-3,4-dihydroxy-7-methoxy-1-phenylheptan-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-3,4-dihydroxy-7-methoxy-1-phenylheptan-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-3,4-dihydroxy-7-methoxy-1-phenylheptan-2-yl]amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide is CCCCSC[C@@H](NC(=O)c1cccnc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@@H](CCOC)NC(=O)c1ccccc1.

What is the InChIKey of N-[(2S)-1-[[(2S,3R,4R,5R)-5-benzamido-3,4-dihydroxy-7-methoxy-1-phenylheptan-2-yl]amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide?

The InChIKey is JLYUZMUHRBVOHX-OIERXHDDSA-N. The full InChI is InChI=1S/C34H44N4O6S/c1-3-4-20-45-23-29(38-33(42)26-16-11-18-35-22-26)34(43)37-28(21-24-12-7-5-8-13-24)31(40)30(39)27(17-19-44-2)36-32(41)25-14-9-6-10-15-25/h5-16,18,22,27-31,39-40H,3-4,17,19-21,23H2,1-2H3,(H,36,41)(H,37,43)(H,38,42)/t27-,28+,29-,30-,31-/m1/s1.

What are the key properties of N-[(2S)-1-[[(2S,3R,4R,5R)-5-benzamido-3,4-dihydroxy-7-methoxy-1-phenylheptan-2-yl]amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide?

N-[(2S)-1-[[(2S,3R,4R,5R)-5-benzamido-3,4-dihydroxy-7-methoxy-1-phenylheptan-2-yl]amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide has a molecular weight of 636.82 g/mol, XLogP of 3.00, 19 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-3,4-dihydroxy-7-methoxy-1-phenylheptan-2-yl]amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 58651487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).