benzyl 3-[[1-[(2S)-2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carbonyl]amino]propanoate

C29H44N4O7 — CID 10482933

About benzyl 3-[[1-[(2S)-2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carbonyl]amino]propanoate

benzyl 3-[[1-[(2S)-2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carbonyl]amino]propanoate (PubChem CID 10482933) has the molecular formula C29H44N4O7 and a molecular weight of 560.69 g/mol. Its IUPAC name is benzyl 3-[[1-[(2S)-2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: benzyl 3-[[1-[(2S)-2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carbonyl]amino]propanoate
• PubChem CID: 10482933
• Molecular Formula: C29H44N4O7
• Molecular Weight: 560.69 g/mol
• Exact Mass: 560.32
• IUPAC Name: benzyl 3-[[1-[(2S)-2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carbonyl]amino]propanoate
• SMILES: CC(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N1CCCC(C(=O)NCCC(=O)OCc2ccccc2)C1
• InChI: InChI=1S/C29H44N4O7/c1-21(34)32-24(14-8-9-16-31-28(38)40-29(2,3)4)27(37)33-18-10-13-23(19-33)26(36)30-17-15-25(35)39-20-22-11-6-5-7-12-22/h5-7,11-12,23-24H,8-10,13-20H2,1-4H3,(H,30,36)(H,31,38)(H,32,34)/t23?,24-/m0/s1
• InChIKey: FPZKRXDNSRKIBA-CGAIIQECSA-N
• XLogP: 2.67
• TPSA: 143.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.69
LogP ≤ 5	2.67
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 benzyl 3-[[1-[(2S)-2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carbonyl]amino]propanoate?

The IUPAC name of benzyl 3-[[1-[(2S)-2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carbonyl]amino]propanoate (CID 10482933) is benzyl 3-[[1-[(2S)-2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carbonyl]amino]propanoate.

What is the SMILES notation for benzyl 3-[[1-[(2S)-2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carbonyl]amino]propanoate?

The canonical SMILES for benzyl 3-[[1-[(2S)-2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carbonyl]amino]propanoate is CC(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N1CCCC(C(=O)NCCC(=O)OCc2ccccc2)C1.

What is the InChIKey of benzyl 3-[[1-[(2S)-2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carbonyl]amino]propanoate?

The InChIKey is FPZKRXDNSRKIBA-CGAIIQECSA-N. The full InChI is InChI=1S/C29H44N4O7/c1-21(34)32-24(14-8-9-16-31-28(38)40-29(2,3)4)27(37)33-18-10-13-23(19-33)26(36)30-17-15-25(35)39-20-22-11-6-5-7-12-22/h5-7,11-12,23-24H,8-10,13-20H2,1-4H3,(H,30,36)(H,31,38)(H,32,34)/t23?,24-/m0/s1.

What are the key properties of benzyl 3-[[1-[(2S)-2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carbonyl]amino]propanoate?

benzyl 3-[[1-[(2S)-2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carbonyl]amino]propanoate has a molecular weight of 560.69 g/mol, XLogP of 2.67, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[[1-[(2S)-2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-3-carbonyl]amino]propanoate is sourced from PubChem (CID 10482933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).