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

C31H41N7O7 — CID 10326587

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

(7Z,18R)-18-[5-(3-methoxyphenyl)tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 10326587) has the molecular formula C31H41N7O7 and a molecular weight of 623.71 g/mol. Its IUPAC name is (7Z,18R)-18-[5-(3-methoxyphenyl)tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: (7Z,18R)-18-[5-(3-methoxyphenyl)tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 10326587
• Molecular Formula: C31H41N7O7
• Molecular Weight: 623.71 g/mol
• Exact Mass: 623.31
• IUPAC Name: (7Z,18R)-18-[5-(3-methoxyphenyl)tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• SMILES: COc1cccc(-c2nnn([C@@H]3CC4C(=O)NC5(C(=O)O)CC5/C=C\CCCCCC(NC(=O)OC(C)(C)C)C(=O)N4C3)n2)c1
• InChI: InChI=1S/C31H41N7O7/c1-30(2,3)45-29(43)32-23-14-9-7-5-6-8-12-20-17-31(20,28(41)42)33-26(39)24-16-21(18-37(24)27(23)40)38-35-25(34-36-38)19-11-10-13-22(15-19)44-4/h8,10-13,15,20-21,23-24H,5-7,9,14,16-18H2,1-4H3,(H,32,43)(H,33,39)(H,41,42)/b12-8-/t20?,21-,23?,24?,31?/m1/s1
• InChIKey: FDCHHDONJLLYKH-JJCCFNAGSA-N
• XLogP: 2.86
• TPSA: 177.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.71
LogP ≤ 5	2.86
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)-18-[5-(3-methoxyphenyl)tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The IUPAC name of (7Z,18R)-18-[5-(3-methoxyphenyl)tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 10326587) is (7Z,18R)-18-[5-(3-methoxyphenyl)tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

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

The canonical SMILES for (7Z,18R)-18-[5-(3-methoxyphenyl)tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is COc1cccc(-c2nnn([C@@H]3CC4C(=O)NC5(C(=O)O)CC5/C=C\CCCCCC(NC(=O)OC(C)(C)C)C(=O)N4C3)n2)c1.

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

The InChIKey is FDCHHDONJLLYKH-JJCCFNAGSA-N. The full InChI is InChI=1S/C31H41N7O7/c1-30(2,3)45-29(43)32-23-14-9-7-5-6-8-12-20-17-31(20,28(41)42)33-26(39)24-16-21(18-37(24)27(23)40)38-35-25(34-36-38)19-11-10-13-22(15-19)44-4/h8,10-13,15,20-21,23-24H,5-7,9,14,16-18H2,1-4H3,(H,32,43)(H,33,39)(H,41,42)/b12-8-/t20?,21-,23?,24?,31?/m1/s1.

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

(7Z,18R)-18-[5-(3-methoxyphenyl)tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 623.71 g/mol, XLogP of 2.86, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (7Z,18R)-18-[5-(3-methoxyphenyl)tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 10326587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).