N-[1-[(4-benzamido-2,3-dihydroxy-6-methylsulfanylhexyl)amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide;toluene

C34H46N4O5S2 — CID 142205565

About N-[1-[(4-benzamido-2,3-dihydroxy-6-methylsulfanylhexyl)amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide;toluene

N-[1-[(4-benzamido-2,3-dihydroxy-6-methylsulfanylhexyl)amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide;toluene (PubChem CID 142205565) has the molecular formula C34H46N4O5S2 and a molecular weight of 654.90 g/mol. Its IUPAC name is N-[1-[(4-benzamido-2,3-dihydroxy-6-methylsulfanylhexyl)amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide;toluene.

Molecular Properties

• Compound Name: N-[1-[(4-benzamido-2,3-dihydroxy-6-methylsulfanylhexyl)amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide;toluene
• PubChem CID: 142205565
• Molecular Formula: C34H46N4O5S2
• Molecular Weight: 654.90 g/mol
• Exact Mass: 654.29
• IUPAC Name: N-[1-[(4-benzamido-2,3-dihydroxy-6-methylsulfanylhexyl)amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide;toluene
• SMILES: CCCCSCC(NC(=O)c1cccnc1)C(=O)NCC(O)C(O)C(CCSC)NC(=O)c1ccccc1.Cc1ccccc1
• InChI: InChI=1S/C27H38N4O5S2.C7H8/c1-3-4-14-38-18-22(31-26(35)20-11-8-13-28-16-20)27(36)29-17-23(32)24(33)21(12-15-37-2)30-25(34)19-9-6-5-7-10-19;1-7-5-3-2-4-6-7/h5-11,13,16,21-24,32-33H,3-4,12,14-15,17-18H2,1-2H3,(H,29,36)(H,30,34)(H,31,35);2-6H,1H3
• InChIKey: ORITUPNQHHJECC-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 140.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.90
LogP ≤ 5	4.10
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-[1-[(4-benzamido-2,3-dihydroxy-6-methylsulfanylhexyl)amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide;toluene?

The IUPAC name of N-[1-[(4-benzamido-2,3-dihydroxy-6-methylsulfanylhexyl)amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide;toluene (CID 142205565) is N-[1-[(4-benzamido-2,3-dihydroxy-6-methylsulfanylhexyl)amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide;toluene.

What is the SMILES notation for N-[1-[(4-benzamido-2,3-dihydroxy-6-methylsulfanylhexyl)amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide;toluene?

The canonical SMILES for N-[1-[(4-benzamido-2,3-dihydroxy-6-methylsulfanylhexyl)amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide;toluene is CCCCSCC(NC(=O)c1cccnc1)C(=O)NCC(O)C(O)C(CCSC)NC(=O)c1ccccc1.Cc1ccccc1.

What is the InChIKey of N-[1-[(4-benzamido-2,3-dihydroxy-6-methylsulfanylhexyl)amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide;toluene?

The InChIKey is ORITUPNQHHJECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O5S2.C7H8/c1-3-4-14-38-18-22(31-26(35)20-11-8-13-28-16-20)27(36)29-17-23(32)24(33)21(12-15-37-2)30-25(34)19-9-6-5-7-10-19;1-7-5-3-2-4-6-7/h5-11,13,16,21-24,32-33H,3-4,12,14-15,17-18H2,1-2H3,(H,29,36)(H,30,34)(H,31,35);2-6H,1H3.

What are the key properties of N-[1-[(4-benzamido-2,3-dihydroxy-6-methylsulfanylhexyl)amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide;toluene?

N-[1-[(4-benzamido-2,3-dihydroxy-6-methylsulfanylhexyl)amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide;toluene has a molecular weight of 654.90 g/mol, XLogP of 4.10, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(4-benzamido-2,3-dihydroxy-6-methylsulfanylhexyl)amino]-3-butylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide;toluene is sourced from PubChem (CID 142205565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).