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

C34H48N4O7S2 — CID 159544117

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

N-[(2S)-1-[[(2S,3R,4R,5R)-5-benzamido-3,4-dihydroxy-7-methylsulfanyl-1-phenylheptan-2-yl]amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide;molecular hydrogen;molecular oxygen (PubChem CID 159544117) has the molecular formula C34H48N4O7S2 and a molecular weight of 688.91 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S,3R,4R,5R)-5-benzamido-3,4-dihydroxy-7-methylsulfanyl-1-phenylheptan-2-yl]amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide;molecular hydrogen;molecular oxygen.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S,3R,4R,5R)-5-benzamido-3,4-dihydroxy-7-methylsulfanyl-1-phenylheptan-2-yl]amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide;molecular hydrogen;molecular oxygen
• PubChem CID: 159544117
• Molecular Formula: C34H48N4O7S2
• Molecular Weight: 688.91 g/mol
• Exact Mass: 688.30
• IUPAC Name: N-[(2S)-1-[[(2S,3R,4R,5R)-5-benzamido-3,4-dihydroxy-7-methylsulfanyl-1-phenylheptan-2-yl]amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide;molecular hydrogen;molecular oxygen
• SMILES: CCCCSC[C@@H](NC(=O)c1cccnc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@@H](CCSC)NC(=O)c1ccccc1.O=O.[H][H].[H][H]
• InChI: InChI=1S/C34H44N4O5S2.O2.2H2/c1-3-4-19-45-23-29(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(17-20-44-2)36-32(41)25-14-9-6-10-15-25;1-2;;/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);;2*1H/t27-,28+,29-,30-,31-;;;/m1.../s1
• InChIKey: MEOTVKUHXVLSLU-HWBDLUJUSA-N
• XLogP: 4.27
• TPSA: 174.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	688.91
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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-methylsulfanyl-1-phenylheptan-2-yl]amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide;molecular hydrogen;molecular oxygen?

The IUPAC name of N-[(2S)-1-[[(2S,3R,4R,5R)-5-benzamido-3,4-dihydroxy-7-methylsulfanyl-1-phenylheptan-2-yl]amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide;molecular hydrogen;molecular oxygen (CID 159544117) is N-[(2S)-1-[[(2S,3R,4R,5R)-5-benzamido-3,4-dihydroxy-7-methylsulfanyl-1-phenylheptan-2-yl]amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide;molecular hydrogen;molecular oxygen.

What is the SMILES notation for N-[(2S)-1-[[(2S,3R,4R,5R)-5-benzamido-3,4-dihydroxy-7-methylsulfanyl-1-phenylheptan-2-yl]amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide;molecular hydrogen;molecular oxygen?

The canonical SMILES for N-[(2S)-1-[[(2S,3R,4R,5R)-5-benzamido-3,4-dihydroxy-7-methylsulfanyl-1-phenylheptan-2-yl]amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide;molecular hydrogen;molecular oxygen is CCCCSC[C@@H](NC(=O)c1cccnc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@@H](CCSC)NC(=O)c1ccccc1.O=O.[H][H].[H][H].

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

The InChIKey is MEOTVKUHXVLSLU-HWBDLUJUSA-N. The full InChI is InChI=1S/C34H44N4O5S2.O2.2H2/c1-3-4-19-45-23-29(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(17-20-44-2)36-32(41)25-14-9-6-10-15-25;1-2;;/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);;2*1H/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-methylsulfanyl-1-phenylheptan-2-yl]amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide;molecular hydrogen;molecular oxygen?

N-[(2S)-1-[[(2S,3R,4R,5R)-5-benzamido-3,4-dihydroxy-7-methylsulfanyl-1-phenylheptan-2-yl]amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide;molecular hydrogen;molecular oxygen has a molecular weight of 688.91 g/mol, XLogP of 4.27, 19 rotatable bonds, 5 hydrogen bond donors, and 10 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-methylsulfanyl-1-phenylheptan-2-yl]amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide;molecular hydrogen;molecular oxygen is sourced from PubChem (CID 159544117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).