N-[1-[[7-(benzylcarbamoyl)-5,6-dihydroxy-2,8-dimethylnonan-4-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide

C35H54N4O7S — CID 23577916

About N-[1-[[7-(benzylcarbamoyl)-5,6-dihydroxy-2,8-dimethylnonan-4-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide

N-[1-[[7-(benzylcarbamoyl)-5,6-dihydroxy-2,8-dimethylnonan-4-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide (PubChem CID 23577916) has the molecular formula C35H54N4O7S and a molecular weight of 674.91 g/mol. Its IUPAC name is N-[1-[[7-(benzylcarbamoyl)-5,6-dihydroxy-2,8-dimethylnonan-4-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[7-(benzylcarbamoyl)-5,6-dihydroxy-2,8-dimethylnonan-4-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide
• PubChem CID: 23577916
• Molecular Formula: C35H54N4O7S
• Molecular Weight: 674.91 g/mol
• Exact Mass: 674.37
• IUPAC Name: N-[1-[[7-(benzylcarbamoyl)-5,6-dihydroxy-2,8-dimethylnonan-4-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide
• SMILES: CCCC(CCC)S(=O)(=O)CC(NC(=O)c1cccnc1)C(=O)NC(CC(C)C)C(O)C(O)C(C(=O)NCc1ccccc1)C(C)C
• InChI: InChI=1S/C35H54N4O7S/c1-7-13-27(14-8-2)47(45,46)22-29(39-33(42)26-17-12-18-36-21-26)34(43)38-28(19-23(3)4)31(40)32(41)30(24(5)6)35(44)37-20-25-15-10-9-11-16-25/h9-12,15-18,21,23-24,27-32,40-41H,7-8,13-14,19-20,22H2,1-6H3,(H,37,44)(H,38,43)(H,39,42)
• InChIKey: GODYHYMJJCTZDT-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 174.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.91
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[[7-(benzylcarbamoyl)-5,6-dihydroxy-2,8-dimethylnonan-4-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide?

The IUPAC name of N-[1-[[7-(benzylcarbamoyl)-5,6-dihydroxy-2,8-dimethylnonan-4-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide (CID 23577916) is N-[1-[[7-(benzylcarbamoyl)-5,6-dihydroxy-2,8-dimethylnonan-4-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-[1-[[7-(benzylcarbamoyl)-5,6-dihydroxy-2,8-dimethylnonan-4-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide?

The canonical SMILES for N-[1-[[7-(benzylcarbamoyl)-5,6-dihydroxy-2,8-dimethylnonan-4-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide is CCCC(CCC)S(=O)(=O)CC(NC(=O)c1cccnc1)C(=O)NC(CC(C)C)C(O)C(O)C(C(=O)NCc1ccccc1)C(C)C.

What is the InChIKey of N-[1-[[7-(benzylcarbamoyl)-5,6-dihydroxy-2,8-dimethylnonan-4-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide?

The InChIKey is GODYHYMJJCTZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H54N4O7S/c1-7-13-27(14-8-2)47(45,46)22-29(39-33(42)26-17-12-18-36-21-26)34(43)38-28(19-23(3)4)31(40)32(41)30(24(5)6)35(44)37-20-25-15-10-9-11-16-25/h9-12,15-18,21,23-24,27-32,40-41H,7-8,13-14,19-20,22H2,1-6H3,(H,37,44)(H,38,43)(H,39,42).

What are the key properties of N-[1-[[7-(benzylcarbamoyl)-5,6-dihydroxy-2,8-dimethylnonan-4-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide?

N-[1-[[7-(benzylcarbamoyl)-5,6-dihydroxy-2,8-dimethylnonan-4-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide has a molecular weight of 674.91 g/mol, XLogP of 3.40, 20 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[7-(benzylcarbamoyl)-5,6-dihydroxy-2,8-dimethylnonan-4-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 23577916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).