(5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-5-[(5-methyl-2-pyridinyl)carbamoylamino]-6-oxohexanoic acid

C29H48N4O6 — CID 57245175

About (5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-5-[(5-methyl-2-pyridinyl)carbamoylamino]-6-oxohexanoic acid

(5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-5-[(5-methyl-2-pyridinyl)carbamoylamino]-6-oxohexanoic acid (PubChem CID 57245175) has the molecular formula C29H48N4O6 and a molecular weight of 548.73 g/mol. Its IUPAC name is (5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-5-[(5-methyl-2-pyridinyl)carbamoylamino]-6-oxohexanoic acid.

Molecular Properties

• Compound Name: (5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-5-[(5-methyl-2-pyridinyl)carbamoylamino]-6-oxohexanoic acid
• PubChem CID: 57245175
• Molecular Formula: C29H48N4O6
• Molecular Weight: 548.73 g/mol
• Exact Mass: 548.36
• IUPAC Name: (5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-5-[(5-methyl-2-pyridinyl)carbamoylamino]-6-oxohexanoic acid
• SMILES: CCCCCCCCCCCCC[C@@H](CC(N)=O)OC(=O)[C@H](CCCC(=O)O)NC(=O)Nc1ccc(C)cn1
• InChI: InChI=1S/C29H48N4O6/c1-3-4-5-6-7-8-9-10-11-12-13-15-23(20-25(30)34)39-28(37)24(16-14-17-27(35)36)32-29(38)33-26-19-18-22(2)21-31-26/h18-19,21,23-24H,3-17,20H2,1-2H3,(H2,30,34)(H,35,36)(H2,31,32,33,38)/t23-,24-/m0/s1
• InChIKey: ALQLWBLNBAJCCN-ZEQRLZLVSA-N
• XLogP: 5.62
• TPSA: 160.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 22
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.73
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-5-[(5-methyl-2-pyridinyl)carbamoylamino]-6-oxohexanoic acid?

The IUPAC name of (5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-5-[(5-methyl-2-pyridinyl)carbamoylamino]-6-oxohexanoic acid (CID 57245175) is (5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-5-[(5-methyl-2-pyridinyl)carbamoylamino]-6-oxohexanoic acid.

What is the SMILES notation for (5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-5-[(5-methyl-2-pyridinyl)carbamoylamino]-6-oxohexanoic acid?

The canonical SMILES for (5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-5-[(5-methyl-2-pyridinyl)carbamoylamino]-6-oxohexanoic acid is CCCCCCCCCCCCC[C@@H](CC(N)=O)OC(=O)[C@H](CCCC(=O)O)NC(=O)Nc1ccc(C)cn1.

What is the InChIKey of (5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-5-[(5-methyl-2-pyridinyl)carbamoylamino]-6-oxohexanoic acid?

The InChIKey is ALQLWBLNBAJCCN-ZEQRLZLVSA-N. The full InChI is InChI=1S/C29H48N4O6/c1-3-4-5-6-7-8-9-10-11-12-13-15-23(20-25(30)34)39-28(37)24(16-14-17-27(35)36)32-29(38)33-26-19-18-22(2)21-31-26/h18-19,21,23-24H,3-17,20H2,1-2H3,(H2,30,34)(H,35,36)(H2,31,32,33,38)/t23-,24-/m0/s1.

What are the key properties of (5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-5-[(5-methyl-2-pyridinyl)carbamoylamino]-6-oxohexanoic acid?

(5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-5-[(5-methyl-2-pyridinyl)carbamoylamino]-6-oxohexanoic acid has a molecular weight of 548.73 g/mol, XLogP of 5.62, 22 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-5-[(5-methyl-2-pyridinyl)carbamoylamino]-6-oxohexanoic acid is sourced from PubChem (CID 57245175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).