(1S,4S,6S,7Z,14R,18S)-18-(4,5-diphenyltriazol-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

C37H44N6O6 — CID 70959939

About (1S,4S,6S,7Z,14R,18S)-18-(4,5-diphenyltriazol-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

(1S,4S,6S,7Z,14R,18S)-18-(4,5-diphenyltriazol-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 70959939) has the molecular formula C37H44N6O6 and a molecular weight of 668.80 g/mol. Its IUPAC name is (1S,4S,6S,7Z,14R,18S)-18-(4,5-diphenyltriazol-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: (1S,4S,6S,7Z,14R,18S)-18-(4,5-diphenyltriazol-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: 70959939
• Molecular Formula: C37H44N6O6
• Molecular Weight: 668.80 g/mol
• Exact Mass: 668.33
• IUPAC Name: (1S,4S,6S,7Z,14R,18S)-18-(4,5-diphenyltriazol-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: CC(C)(C)OC(=O)N[C@@H]1CCCCC/C=C\[C@@H]2C[C@]2(C(=O)O)NC(=O)[C@@H]2C[C@H](n3nc(-c4ccccc4)c(-c4ccccc4)n3)CN2C1=O
• InChI: InChI=1S/C37H44N6O6/c1-36(2,3)49-35(48)38-28-20-14-6-4-5-13-19-26-22-37(26,34(46)47)39-32(44)29-21-27(23-42(29)33(28)45)43-40-30(24-15-9-7-10-16-24)31(41-43)25-17-11-8-12-18-25/h7-13,15-19,26-29H,4-6,14,20-23H2,1-3H3,(H,38,48)(H,39,44)(H,46,47)/b19-13-/t26-,27+,28-,29+,37+/m1/s1
• InChIKey: OLWGBAKPFYAHAA-ADRZHELUSA-N
• XLogP: 5.13
• TPSA: 155.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.80
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4S,6S,7Z,14R,18S)-18-(4,5-diphenyltriazol-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 (1S,4S,6S,7Z,14R,18S)-18-(4,5-diphenyltriazol-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 70959939) is (1S,4S,6S,7Z,14R,18S)-18-(4,5-diphenyltriazol-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 (1S,4S,6S,7Z,14R,18S)-18-(4,5-diphenyltriazol-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 (1S,4S,6S,7Z,14R,18S)-18-(4,5-diphenyltriazol-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 CC(C)(C)OC(=O)N[C@@H]1CCCCC/C=C\[C@@H]2C[C@]2(C(=O)O)NC(=O)[C@@H]2C[C@H](n3nc(-c4ccccc4)c(-c4ccccc4)n3)CN2C1=O.

What is the InChIKey of (1S,4S,6S,7Z,14R,18S)-18-(4,5-diphenyltriazol-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 OLWGBAKPFYAHAA-ADRZHELUSA-N. The full InChI is InChI=1S/C37H44N6O6/c1-36(2,3)49-35(48)38-28-20-14-6-4-5-13-19-26-22-37(26,34(46)47)39-32(44)29-21-27(23-42(29)33(28)45)43-40-30(24-15-9-7-10-16-24)31(41-43)25-17-11-8-12-18-25/h7-13,15-19,26-29H,4-6,14,20-23H2,1-3H3,(H,38,48)(H,39,44)(H,46,47)/b19-13-/t26-,27+,28-,29+,37+/m1/s1.

What are the key properties of (1S,4S,6S,7Z,14R,18S)-18-(4,5-diphenyltriazol-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?

(1S,4S,6S,7Z,14R,18S)-18-(4,5-diphenyltriazol-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 668.80 g/mol, XLogP of 5.13, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S,6S,7Z,14R,18S)-18-(4,5-diphenyltriazol-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 70959939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).