2-[(1R)-3-benzoyloxycarbonyl-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]acetic acid

C29H30N2O5 — CID 88559553

About 2-[(1R)-3-benzoyloxycarbonyl-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]acetic acid

2-[(1R)-3-benzoyloxycarbonyl-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]acetic acid (PubChem CID 88559553) has the molecular formula C29H30N2O5 and a molecular weight of 486.57 g/mol. Its IUPAC name is 2-[(1R)-3-benzoyloxycarbonyl-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1R)-3-benzoyloxycarbonyl-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]acetic acid
• PubChem CID: 88559553
• Molecular Formula: C29H30N2O5
• Molecular Weight: 486.57 g/mol
• Exact Mass: 486.22
• IUPAC Name: 2-[(1R)-3-benzoyloxycarbonyl-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]acetic acid
• SMILES: CCC1CC2C[C@H]3c4c(c5cc(CC(=O)O)ccc5n4C(=O)OC(=O)c4ccccc4)CCN(C2)C13
• InChI: InChI=1S/C29H30N2O5/c1-2-19-12-18-14-23-26(19)30(16-18)11-10-21-22-13-17(15-25(32)33)8-9-24(22)31(27(21)23)29(35)36-28(34)20-6-4-3-5-7-20/h3-9,13,18-19,23,26H,2,10-12,14-16H2,1H3,(H,32,33)/t18?,19?,23-,26?/m1/s1
• InChIKey: BBVILZCGYSHEAW-BFTQCOBVSA-N
• XLogP: 4.85
• TPSA: 88.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.57
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-3-benzoyloxycarbonyl-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]acetic acid?

The IUPAC name of 2-[(1R)-3-benzoyloxycarbonyl-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]acetic acid (CID 88559553) is 2-[(1R)-3-benzoyloxycarbonyl-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]acetic acid.

What is the SMILES notation for 2-[(1R)-3-benzoyloxycarbonyl-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]acetic acid?

The canonical SMILES for 2-[(1R)-3-benzoyloxycarbonyl-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]acetic acid is CCC1CC2C[C@H]3c4c(c5cc(CC(=O)O)ccc5n4C(=O)OC(=O)c4ccccc4)CCN(C2)C13.

What is the InChIKey of 2-[(1R)-3-benzoyloxycarbonyl-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]acetic acid?

The InChIKey is BBVILZCGYSHEAW-BFTQCOBVSA-N. The full InChI is InChI=1S/C29H30N2O5/c1-2-19-12-18-14-23-26(19)30(16-18)11-10-21-22-13-17(15-25(32)33)8-9-24(22)31(27(21)23)29(35)36-28(34)20-6-4-3-5-7-20/h3-9,13,18-19,23,26H,2,10-12,14-16H2,1H3,(H,32,33)/t18?,19?,23-,26?/m1/s1.

What are the key properties of 2-[(1R)-3-benzoyloxycarbonyl-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]acetic acid?

2-[(1R)-3-benzoyloxycarbonyl-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]acetic acid has a molecular weight of 486.57 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R)-3-benzoyloxycarbonyl-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]acetic acid is sourced from PubChem (CID 88559553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).