N-[1-[[5,6-dihydroxy-2-methyl-8-(2-methylpropylamino)-8-oxooctan-4-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide

C29H50N4O7S — CID 23577903

About N-[1-[[5,6-dihydroxy-2-methyl-8-(2-methylpropylamino)-8-oxooctan-4-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide

N-[1-[[5,6-dihydroxy-2-methyl-8-(2-methylpropylamino)-8-oxooctan-4-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide (PubChem CID 23577903) has the molecular formula C29H50N4O7S and a molecular weight of 598.81 g/mol. Its IUPAC name is N-[1-[[5,6-dihydroxy-2-methyl-8-(2-methylpropylamino)-8-oxooctan-4-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[5,6-dihydroxy-2-methyl-8-(2-methylpropylamino)-8-oxooctan-4-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide
• PubChem CID: 23577903
• Molecular Formula: C29H50N4O7S
• Molecular Weight: 598.81 g/mol
• Exact Mass: 598.34
• IUPAC Name: N-[1-[[5,6-dihydroxy-2-methyl-8-(2-methylpropylamino)-8-oxooctan-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)CC(=O)NCC(C)C
• InChI: InChI=1S/C29H50N4O7S/c1-7-10-22(11-8-2)41(39,40)18-24(33-28(37)21-12-9-13-30-17-21)29(38)32-23(14-19(3)4)27(36)25(34)15-26(35)31-16-20(5)6/h9,12-13,17,19-20,22-25,27,34,36H,7-8,10-11,14-16,18H2,1-6H3,(H,31,35)(H,32,38)(H,33,37)
• InChIKey: FQYOUFYQGWDOAF-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 174.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.81
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[1-[[5,6-dihydroxy-2-methyl-8-(2-methylpropylamino)-8-oxooctan-4-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide (CID 23577903) is N-[1-[[5,6-dihydroxy-2-methyl-8-(2-methylpropylamino)-8-oxooctan-4-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide.

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

The canonical SMILES for N-[1-[[5,6-dihydroxy-2-methyl-8-(2-methylpropylamino)-8-oxooctan-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)CC(=O)NCC(C)C.

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

The InChIKey is FQYOUFYQGWDOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50N4O7S/c1-7-10-22(11-8-2)41(39,40)18-24(33-28(37)21-12-9-13-30-17-21)29(38)32-23(14-19(3)4)27(36)25(34)15-26(35)31-16-20(5)6/h9,12-13,17,19-20,22-25,27,34,36H,7-8,10-11,14-16,18H2,1-6H3,(H,31,35)(H,32,38)(H,33,37).

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

N-[1-[[5,6-dihydroxy-2-methyl-8-(2-methylpropylamino)-8-oxooctan-4-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide has a molecular weight of 598.81 g/mol, XLogP of 1.98, 19 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[5,6-dihydroxy-2-methyl-8-(2-methylpropylamino)-8-oxooctan-4-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 23577903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).