(7Z,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-(2-phenylquinolin-4-yl)tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C39H44N8O6 — CID 10462579

About (7Z,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-(2-phenylquinolin-4-yl)tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(7Z,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-(2-phenylquinolin-4-yl)tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 10462579) has the molecular formula C39H44N8O6 and a molecular weight of 720.83 g/mol. Its IUPAC name is (7Z,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-(2-phenylquinolin-4-yl)tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: (7Z,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-(2-phenylquinolin-4-yl)tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 10462579
• Molecular Formula: C39H44N8O6
• Molecular Weight: 720.83 g/mol
• Exact Mass: 720.34
• IUPAC Name: (7Z,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-(2-phenylquinolin-4-yl)tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• SMILES: CC(C)(C)OC(=O)NC1CCCCC/C=C\C2CC2(C(=O)O)NC(=O)C2C[C@@H](n3nnc(-c4cc(-c5ccccc5)nc5ccccc45)n3)CN2C1=O
• InChI: InChI=1S/C39H44N8O6/c1-38(2,3)53-37(52)41-30-19-11-6-4-5-10-16-25-22-39(25,36(50)51)42-34(48)32-20-26(23-46(32)35(30)49)47-44-33(43-45-47)28-21-31(24-14-8-7-9-15-24)40-29-18-13-12-17-27(28)29/h7-10,12-18,21,25-26,30,32H,4-6,11,19-20,22-23H2,1-3H3,(H,41,52)(H,42,48)(H,50,51)/b16-10-/t25?,26-,30?,32?,39?/m1/s1
• InChIKey: RLBXJLPUGGBPLT-XBFFFKQVSA-N
• XLogP: 5.07
• TPSA: 181.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.83
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7Z,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-(2-phenylquinolin-4-yl)tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The IUPAC name of (7Z,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-(2-phenylquinolin-4-yl)tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 10462579) is (7Z,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-(2-phenylquinolin-4-yl)tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

What is the SMILES notation for (7Z,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-(2-phenylquinolin-4-yl)tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The canonical SMILES for (7Z,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-(2-phenylquinolin-4-yl)tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is CC(C)(C)OC(=O)NC1CCCCC/C=C\C2CC2(C(=O)O)NC(=O)C2C[C@@H](n3nnc(-c4cc(-c5ccccc5)nc5ccccc45)n3)CN2C1=O.

What is the InChIKey of (7Z,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-(2-phenylquinolin-4-yl)tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The InChIKey is RLBXJLPUGGBPLT-XBFFFKQVSA-N. The full InChI is InChI=1S/C39H44N8O6/c1-38(2,3)53-37(52)41-30-19-11-6-4-5-10-16-25-22-39(25,36(50)51)42-34(48)32-20-26(23-46(32)35(30)49)47-44-33(43-45-47)28-21-31(24-14-8-7-9-15-24)40-29-18-13-12-17-27(28)29/h7-10,12-18,21,25-26,30,32H,4-6,11,19-20,22-23H2,1-3H3,(H,41,52)(H,42,48)(H,50,51)/b16-10-/t25?,26-,30?,32?,39?/m1/s1.

What are the key properties of (7Z,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-(2-phenylquinolin-4-yl)tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

(7Z,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-(2-phenylquinolin-4-yl)tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 720.83 g/mol, XLogP of 5.07, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (7Z,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-(2-phenylquinolin-4-yl)tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 10462579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).