1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]hexanedioate

C40H65N3O8 — CID 70296568

About 1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]hexanedioate

1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]hexanedioate (PubChem CID 70296568) has the molecular formula C40H65N3O8 and a molecular weight of 715.97 g/mol. Its IUPAC name is 1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]hexanedioate.

Molecular Properties

• Compound Name: 1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]hexanedioate
• PubChem CID: 70296568
• Molecular Formula: C40H65N3O8
• Molecular Weight: 715.97 g/mol
• Exact Mass: 715.48
• IUPAC Name: 1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]hexanedioate
• SMILES: CCCCCCCCCCCCC[C@@H](CC(N)=O)OC(=O)[C@H](CCCC(=O)OCc1ccccc1)NC(=O)C1CCCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C40H65N3O8/c1-5-6-7-8-9-10-11-12-13-14-18-24-32(29-35(41)44)50-38(47)33(25-21-27-36(45)49-30-31-22-16-15-17-23-31)42-37(46)34-26-19-20-28-43(34)39(48)51-40(2,3)4/h15-17,22-23,32-34H,5-14,18-21,24-30H2,1-4H3,(H2,41,44)(H,42,46)/t32-,33-,34?/m0/s1
• InChIKey: OTMCAYQYXVFZAP-FFXLMVMDSA-N
• XLogP: 7.66
• TPSA: 154.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 24
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.97
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]hexanedioate?

The IUPAC name of 1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]hexanedioate (CID 70296568) is 1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]hexanedioate.

What is the SMILES notation for 1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]hexanedioate?

The canonical SMILES for 1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]hexanedioate is CCCCCCCCCCCCC[C@@H](CC(N)=O)OC(=O)[C@H](CCCC(=O)OCc1ccccc1)NC(=O)C1CCCCN1C(=O)OC(C)(C)C.

What is the InChIKey of 1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]hexanedioate?

The InChIKey is OTMCAYQYXVFZAP-FFXLMVMDSA-N. The full InChI is InChI=1S/C40H65N3O8/c1-5-6-7-8-9-10-11-12-13-14-18-24-32(29-35(41)44)50-38(47)33(25-21-27-36(45)49-30-31-22-16-15-17-23-31)42-37(46)34-26-19-20-28-43(34)39(48)51-40(2,3)4/h15-17,22-23,32-34H,5-14,18-21,24-30H2,1-4H3,(H2,41,44)(H,42,46)/t32-,33-,34?/m0/s1.

What are the key properties of 1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]hexanedioate?

1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]hexanedioate has a molecular weight of 715.97 g/mol, XLogP of 7.66, 24 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]hexanedioate is sourced from PubChem (CID 70296568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).