[(1S,4S,6S,7Z,14S)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-propylphosphinic acid

C26H42N3O6P — CID 67478512

About [(1S,4S,6S,7Z,14S)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-propylphosphinic acid

[(1S,4S,6S,7Z,14S)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-propylphosphinic acid (PubChem CID 67478512) has the molecular formula C26H42N3O6P and a molecular weight of 523.61 g/mol. Its IUPAC name is [(1S,4S,6S,7Z,14S)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-propylphosphinic acid.

Molecular Properties

• Compound Name: [(1S,4S,6S,7Z,14S)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-propylphosphinic acid
• PubChem CID: 67478512
• Molecular Formula: C26H42N3O6P
• Molecular Weight: 523.61 g/mol
• Exact Mass: 523.28
• IUPAC Name: [(1S,4S,6S,7Z,14S)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-propylphosphinic acid
• SMILES: CCCP(=O)(O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1CCC[C@H]1C(=O)N2
• InChI: InChI=1S/C26H42N3O6P/c1-2-17-36(33,34)26-18-19(26)11-6-4-3-5-7-14-21(27-25(32)35-20-12-8-9-13-20)24(31)29-16-10-15-22(29)23(30)28-26/h6,11,19-22H,2-5,7-10,12-18H2,1H3,(H,27,32)(H,28,30)(H,33,34)/b11-6-/t19-,21+,22+,26+/m1/s1
• InChIKey: UAFBPOSZYRZVAH-BWDRQRHXSA-N
• XLogP: 4.05
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.61
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,6S,7Z,14S)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-propylphosphinic acid?

The IUPAC name of [(1S,4S,6S,7Z,14S)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-propylphosphinic acid (CID 67478512) is [(1S,4S,6S,7Z,14S)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-propylphosphinic acid.

What is the SMILES notation for [(1S,4S,6S,7Z,14S)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-propylphosphinic acid?

The canonical SMILES for [(1S,4S,6S,7Z,14S)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-propylphosphinic acid is CCCP(=O)(O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1CCC[C@H]1C(=O)N2.

What is the InChIKey of [(1S,4S,6S,7Z,14S)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-propylphosphinic acid?

The InChIKey is UAFBPOSZYRZVAH-BWDRQRHXSA-N. The full InChI is InChI=1S/C26H42N3O6P/c1-2-17-36(33,34)26-18-19(26)11-6-4-3-5-7-14-21(27-25(32)35-20-12-8-9-13-20)24(31)29-16-10-15-22(29)23(30)28-26/h6,11,19-22H,2-5,7-10,12-18H2,1H3,(H,27,32)(H,28,30)(H,33,34)/b11-6-/t19-,21+,22+,26+/m1/s1.

What are the key properties of [(1S,4S,6S,7Z,14S)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-propylphosphinic acid?

[(1S,4S,6S,7Z,14S)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-propylphosphinic acid has a molecular weight of 523.61 g/mol, XLogP of 4.05, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4S,6S,7Z,14S)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-propylphosphinic acid is sourced from PubChem (CID 67478512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).