N-[1-[[(4S,5R,6R,7R)-5,6-dihydroxy-2,8-dimethyl-7-(2-methylpropylcarbamoyl)non-8-en-4-yl]amino]-3-heptan-4-ylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide

C32H54N4O5S — CID 142205123

About N-[1-[[(4S,5R,6R,7R)-5,6-dihydroxy-2,8-dimethyl-7-(2-methylpropylcarbamoyl)non-8-en-4-yl]amino]-3-heptan-4-ylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide

N-[1-[[(4S,5R,6R,7R)-5,6-dihydroxy-2,8-dimethyl-7-(2-methylpropylcarbamoyl)non-8-en-4-yl]amino]-3-heptan-4-ylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide (PubChem CID 142205123) has the molecular formula C32H54N4O5S and a molecular weight of 606.87 g/mol. Its IUPAC name is N-[1-[[(4S,5R,6R,7R)-5,6-dihydroxy-2,8-dimethyl-7-(2-methylpropylcarbamoyl)non-8-en-4-yl]amino]-3-heptan-4-ylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[(4S,5R,6R,7R)-5,6-dihydroxy-2,8-dimethyl-7-(2-methylpropylcarbamoyl)non-8-en-4-yl]amino]-3-heptan-4-ylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide
• PubChem CID: 142205123
• Molecular Formula: C32H54N4O5S
• Molecular Weight: 606.87 g/mol
• Exact Mass: 606.38
• IUPAC Name: N-[1-[[(4S,5R,6R,7R)-5,6-dihydroxy-2,8-dimethyl-7-(2-methylpropylcarbamoyl)non-8-en-4-yl]amino]-3-heptan-4-ylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide
• SMILES: C=C(C)[C@@H](C(=O)NCC(C)C)[C@@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)C(CSC(CCC)CCC)NC(=O)c1cccnc1
• InChI: InChI=1S/C32H54N4O5S/c1-9-12-24(13-10-2)42-19-26(36-30(39)23-14-11-15-33-18-23)31(40)35-25(16-20(3)4)28(37)29(38)27(22(7)8)32(41)34-17-21(5)6/h11,14-15,18,20-21,24-29,37-38H,7,9-10,12-13,16-17,19H2,1-6,8H3,(H,34,41)(H,35,40)(H,36,39)/t25-,26?,27+,28+,29+/m0/s1
• InChIKey: XFGVAIXCTQOQQN-QDBAIAFLSA-N
• XLogP: 4.10
• TPSA: 140.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.87
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(4S,5R,6R,7R)-5,6-dihydroxy-2,8-dimethyl-7-(2-methylpropylcarbamoyl)non-8-en-4-yl]amino]-3-heptan-4-ylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide?

The IUPAC name of N-[1-[[(4S,5R,6R,7R)-5,6-dihydroxy-2,8-dimethyl-7-(2-methylpropylcarbamoyl)non-8-en-4-yl]amino]-3-heptan-4-ylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide (CID 142205123) is N-[1-[[(4S,5R,6R,7R)-5,6-dihydroxy-2,8-dimethyl-7-(2-methylpropylcarbamoyl)non-8-en-4-yl]amino]-3-heptan-4-ylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-[1-[[(4S,5R,6R,7R)-5,6-dihydroxy-2,8-dimethyl-7-(2-methylpropylcarbamoyl)non-8-en-4-yl]amino]-3-heptan-4-ylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide?

The canonical SMILES for N-[1-[[(4S,5R,6R,7R)-5,6-dihydroxy-2,8-dimethyl-7-(2-methylpropylcarbamoyl)non-8-en-4-yl]amino]-3-heptan-4-ylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide is C=C(C)[C@@H](C(=O)NCC(C)C)[C@@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)C(CSC(CCC)CCC)NC(=O)c1cccnc1.

What is the InChIKey of N-[1-[[(4S,5R,6R,7R)-5,6-dihydroxy-2,8-dimethyl-7-(2-methylpropylcarbamoyl)non-8-en-4-yl]amino]-3-heptan-4-ylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide?

The InChIKey is XFGVAIXCTQOQQN-QDBAIAFLSA-N. The full InChI is InChI=1S/C32H54N4O5S/c1-9-12-24(13-10-2)42-19-26(36-30(39)23-14-11-15-33-18-23)31(40)35-25(16-20(3)4)28(37)29(38)27(22(7)8)32(41)34-17-21(5)6/h11,14-15,18,20-21,24-29,37-38H,7,9-10,12-13,16-17,19H2,1-6,8H3,(H,34,41)(H,35,40)(H,36,39)/t25-,26?,27+,28+,29+/m0/s1.

What are the key properties of N-[1-[[(4S,5R,6R,7R)-5,6-dihydroxy-2,8-dimethyl-7-(2-methylpropylcarbamoyl)non-8-en-4-yl]amino]-3-heptan-4-ylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide?

N-[1-[[(4S,5R,6R,7R)-5,6-dihydroxy-2,8-dimethyl-7-(2-methylpropylcarbamoyl)non-8-en-4-yl]amino]-3-heptan-4-ylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide has a molecular weight of 606.87 g/mol, XLogP of 4.10, 20 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[(4S,5R,6R,7R)-5,6-dihydroxy-2,8-dimethyl-7-(2-methylpropylcarbamoyl)non-8-en-4-yl]amino]-3-heptan-4-ylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 142205123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).