cyclopentyl N-[(1S,4S,6S,7Z,14S,18R)-4-diethoxyphosphoryl-2,15-dioxo-18-[(2-piperidin-1-ylphenyl)carbamoyloxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C39H58N5O9P — CID 89107381

About cyclopentyl N-[(1S,4S,6S,7Z,14S,18R)-4-diethoxyphosphoryl-2,15-dioxo-18-[(2-piperidin-1-ylphenyl)carbamoyloxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

cyclopentyl N-[(1S,4S,6S,7Z,14S,18R)-4-diethoxyphosphoryl-2,15-dioxo-18-[(2-piperidin-1-ylphenyl)carbamoyloxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 89107381) has the molecular formula C39H58N5O9P and a molecular weight of 771.89 g/mol. Its IUPAC name is cyclopentyl N-[(1S,4S,6S,7Z,14S,18R)-4-diethoxyphosphoryl-2,15-dioxo-18-[(2-piperidin-1-ylphenyl)carbamoyloxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: cyclopentyl N-[(1S,4S,6S,7Z,14S,18R)-4-diethoxyphosphoryl-2,15-dioxo-18-[(2-piperidin-1-ylphenyl)carbamoyloxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 89107381
• Molecular Formula: C39H58N5O9P
• Molecular Weight: 771.89 g/mol
• Exact Mass: 771.40
• IUPAC Name: cyclopentyl N-[(1S,4S,6S,7Z,14S,18R)-4-diethoxyphosphoryl-2,15-dioxo-18-[(2-piperidin-1-ylphenyl)carbamoyloxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: CCOP(=O)(OCC)[C@@]12C[C@H]1/C=C\CCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](OC(=O)Nc3ccccc3N3CCCCC3)C[C@H]1C(=O)N2
• InChI: InChI=1S/C39H58N5O9P/c1-3-50-54(49,51-4-2)39-26-28(39)17-9-6-5-7-10-21-32(41-38(48)52-29-18-11-12-19-29)36(46)44-27-30(25-34(44)35(45)42-39)53-37(47)40-31-20-13-14-22-33(31)43-23-15-8-16-24-43/h9,13-14,17,20,22,28-30,32,34H,3-8,10-12,15-16,18-19,21,23-27H2,1-2H3,(H,40,47)(H,41,48)(H,42,45)/b17-9-/t28-,30-,32+,34+,39+/m1/s1
• InChIKey: FAASJDKJLOJNHA-VDCJZZPCSA-N
• XLogP: 6.85
• TPSA: 164.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.89
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 cyclopentyl N-[(1S,4S,6S,7Z,14S,18R)-4-diethoxyphosphoryl-2,15-dioxo-18-[(2-piperidin-1-ylphenyl)carbamoyloxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of cyclopentyl N-[(1S,4S,6S,7Z,14S,18R)-4-diethoxyphosphoryl-2,15-dioxo-18-[(2-piperidin-1-ylphenyl)carbamoyloxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 89107381) is cyclopentyl N-[(1S,4S,6S,7Z,14S,18R)-4-diethoxyphosphoryl-2,15-dioxo-18-[(2-piperidin-1-ylphenyl)carbamoyloxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

What is the SMILES notation for cyclopentyl N-[(1S,4S,6S,7Z,14S,18R)-4-diethoxyphosphoryl-2,15-dioxo-18-[(2-piperidin-1-ylphenyl)carbamoyloxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for cyclopentyl N-[(1S,4S,6S,7Z,14S,18R)-4-diethoxyphosphoryl-2,15-dioxo-18-[(2-piperidin-1-ylphenyl)carbamoyloxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is CCOP(=O)(OCC)[C@@]12C[C@H]1/C=C\CCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](OC(=O)Nc3ccccc3N3CCCCC3)C[C@H]1C(=O)N2.

What is the InChIKey of cyclopentyl N-[(1S,4S,6S,7Z,14S,18R)-4-diethoxyphosphoryl-2,15-dioxo-18-[(2-piperidin-1-ylphenyl)carbamoyloxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is FAASJDKJLOJNHA-VDCJZZPCSA-N. The full InChI is InChI=1S/C39H58N5O9P/c1-3-50-54(49,51-4-2)39-26-28(39)17-9-6-5-7-10-21-32(41-38(48)52-29-18-11-12-19-29)36(46)44-27-30(25-34(44)35(45)42-39)53-37(47)40-31-20-13-14-22-33(31)43-23-15-8-16-24-43/h9,13-14,17,20,22,28-30,32,34H,3-8,10-12,15-16,18-19,21,23-27H2,1-2H3,(H,40,47)(H,41,48)(H,42,45)/b17-9-/t28-,30-,32+,34+,39+/m1/s1.

What are the key properties of cyclopentyl N-[(1S,4S,6S,7Z,14S,18R)-4-diethoxyphosphoryl-2,15-dioxo-18-[(2-piperidin-1-ylphenyl)carbamoyloxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

cyclopentyl N-[(1S,4S,6S,7Z,14S,18R)-4-diethoxyphosphoryl-2,15-dioxo-18-[(2-piperidin-1-ylphenyl)carbamoyloxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 771.89 g/mol, XLogP of 6.85, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl N-[(1S,4S,6S,7Z,14S,18R)-4-diethoxyphosphoryl-2,15-dioxo-18-[(2-piperidin-1-ylphenyl)carbamoyloxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 89107381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).