(1S,4R,6S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-(4-phenoxyphenyl)tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C36H43N7O7 — CID 90966353

About (1S,4R,6S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-(4-phenoxyphenyl)tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(1S,4R,6S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-(4-phenoxyphenyl)tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 90966353) has the molecular formula C36H43N7O7 and a molecular weight of 685.78 g/mol. Its IUPAC name is (1S,4R,6S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-(4-phenoxyphenyl)tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4R,6S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-(4-phenoxyphenyl)tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 90966353
• Molecular Formula: C36H43N7O7
• Molecular Weight: 685.78 g/mol
• Exact Mass: 685.32
• IUPAC Name: (1S,4R,6S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-(4-phenoxyphenyl)tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](n3nnc(-c4ccc(Oc5ccccc5)cc4)n3)CN2C1=O
• InChI: InChI=1S/C36H43N7O7/c1-35(2,3)50-34(48)37-28-15-11-6-4-5-8-12-24-21-36(24,33(46)47)38-31(44)29-20-25(22-42(29)32(28)45)43-40-30(39-41-43)23-16-18-27(19-17-23)49-26-13-9-7-10-14-26/h7-10,12-14,16-19,24-25,28-29H,4-6,11,15,20-22H2,1-3H3,(H,37,48)(H,38,44)(H,46,47)/t24-,25-,28+,29+,36-/m1/s1
• InChIKey: SYPHOXNDNOJWHK-MOQSWNDASA-N
• XLogP: 4.65
• TPSA: 177.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	685.78
LogP ≤ 5	4.65
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 (1S,4R,6S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-(4-phenoxyphenyl)tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The IUPAC name of (1S,4R,6S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-(4-phenoxyphenyl)tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 90966353) is (1S,4R,6S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-(4-phenoxyphenyl)tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

What is the SMILES notation for (1S,4R,6S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-(4-phenoxyphenyl)tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The canonical SMILES for (1S,4R,6S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-(4-phenoxyphenyl)tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is CC(C)(C)OC(=O)N[C@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](n3nnc(-c4ccc(Oc5ccccc5)cc4)n3)CN2C1=O.

What is the InChIKey of (1S,4R,6S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-(4-phenoxyphenyl)tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The InChIKey is SYPHOXNDNOJWHK-MOQSWNDASA-N. The full InChI is InChI=1S/C36H43N7O7/c1-35(2,3)50-34(48)37-28-15-11-6-4-5-8-12-24-21-36(24,33(46)47)38-31(44)29-20-25(22-42(29)32(28)45)43-40-30(39-41-43)23-16-18-27(19-17-23)49-26-13-9-7-10-14-26/h7-10,12-14,16-19,24-25,28-29H,4-6,11,15,20-22H2,1-3H3,(H,37,48)(H,38,44)(H,46,47)/t24-,25-,28+,29+,36-/m1/s1.

What are the key properties of (1S,4R,6S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-(4-phenoxyphenyl)tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

(1S,4R,6S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-(4-phenoxyphenyl)tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 685.78 g/mol, XLogP of 4.65, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-(4-phenoxyphenyl)tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 90966353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).