(5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]-6-oxohexanoic acid

C33H59N3O8 — CID 57155047

About (5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]-6-oxohexanoic acid

(5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]-6-oxohexanoic acid (PubChem CID 57155047) has the molecular formula C33H59N3O8 and a molecular weight of 625.85 g/mol. Its IUPAC name is (5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]-6-oxohexanoic acid.

Molecular Properties

• Compound Name: (5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]-6-oxohexanoic acid
• PubChem CID: 57155047
• Molecular Formula: C33H59N3O8
• Molecular Weight: 625.85 g/mol
• Exact Mass: 625.43
• IUPAC Name: (5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]-6-oxohexanoic acid
• SMILES: CCCCCCCCCCCCC[C@@H](CC(N)=O)OC(=O)[C@H](CCCC(=O)O)NC(=O)C1CCCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C33H59N3O8/c1-5-6-7-8-9-10-11-12-13-14-15-19-25(24-28(34)37)43-31(41)26(20-18-22-29(38)39)35-30(40)27-21-16-17-23-36(27)32(42)44-33(2,3)4/h25-27H,5-24H2,1-4H3,(H2,34,37)(H,35,40)(H,38,39)/t25-,26-,27?/m0/s1
• InChIKey: NWVHJNMZGXLBJJ-TXIPYEPDSA-N
• XLogP: 6.00
• TPSA: 165.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.85
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]-6-oxohexanoic acid?

The IUPAC name of (5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]-6-oxohexanoic acid (CID 57155047) is (5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]-6-oxohexanoic acid.

What is the SMILES notation for (5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]-6-oxohexanoic acid?

The canonical SMILES for (5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]-6-oxohexanoic acid is CCCCCCCCCCCCC[C@@H](CC(N)=O)OC(=O)[C@H](CCCC(=O)O)NC(=O)C1CCCCN1C(=O)OC(C)(C)C.

What is the InChIKey of (5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]-6-oxohexanoic acid?

The InChIKey is NWVHJNMZGXLBJJ-TXIPYEPDSA-N. The full InChI is InChI=1S/C33H59N3O8/c1-5-6-7-8-9-10-11-12-13-14-15-19-25(24-28(34)37)43-31(41)26(20-18-22-29(38)39)35-30(40)27-21-16-17-23-36(27)32(42)44-33(2,3)4/h25-27H,5-24H2,1-4H3,(H2,34,37)(H,35,40)(H,38,39)/t25-,26-,27?/m0/s1.

What are the key properties of (5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]-6-oxohexanoic acid?

(5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]-6-oxohexanoic acid has a molecular weight of 625.85 g/mol, XLogP of 6.00, 22 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]-6-oxohexanoic acid is sourced from PubChem (CID 57155047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).