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

C27H40N6O6 — CID 70965303

About (1S,4R,6S,7Z,14S)-18-(4,5-dimethyltriazol-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,4R,6S,7Z,14S)-18-(4,5-dimethyltriazol-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 70965303) has the molecular formula C27H40N6O6 and a molecular weight of 544.65 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S)-18-(4,5-dimethyltriazol-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,4R,6S,7Z,14S)-18-(4,5-dimethyltriazol-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: 70965303
• Molecular Formula: C27H40N6O6
• Molecular Weight: 544.65 g/mol
• Exact Mass: 544.30
• IUPAC Name: (1S,4R,6S,7Z,14S)-18-(4,5-dimethyltriazol-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: Cc1nn(C2C[C@H]3C(=O)N[C@]4(C(=O)O)C[C@H]4/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N3C2)nc1C
• InChI: InChI=1S/C27H40N6O6/c1-16-17(2)31-33(30-16)19-13-21-22(34)29-27(24(36)37)14-18(27)11-9-7-6-8-10-12-20(23(35)32(21)15-19)28-25(38)39-26(3,4)5/h9,11,18-21H,6-8,10,12-15H2,1-5H3,(H,28,38)(H,29,34)(H,36,37)/b11-9-/t18-,19?,20+,21+,27-/m1/s1
• InChIKey: ABAZMMPVVDBKDI-IEKWDIDJSA-N
• XLogP: 2.41
• TPSA: 155.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.65
LogP ≤ 5	2.41
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,4R,6S,7Z,14S)-18-(4,5-dimethyltriazol-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,4R,6S,7Z,14S)-18-(4,5-dimethyltriazol-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 70965303) is (1S,4R,6S,7Z,14S)-18-(4,5-dimethyltriazol-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,4R,6S,7Z,14S)-18-(4,5-dimethyltriazol-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,4R,6S,7Z,14S)-18-(4,5-dimethyltriazol-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 Cc1nn(C2C[C@H]3C(=O)N[C@]4(C(=O)O)C[C@H]4/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N3C2)nc1C.

What is the InChIKey of (1S,4R,6S,7Z,14S)-18-(4,5-dimethyltriazol-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 ABAZMMPVVDBKDI-IEKWDIDJSA-N. The full InChI is InChI=1S/C27H40N6O6/c1-16-17(2)31-33(30-16)19-13-21-22(34)29-27(24(36)37)14-18(27)11-9-7-6-8-10-12-20(23(35)32(21)15-19)28-25(38)39-26(3,4)5/h9,11,18-21H,6-8,10,12-15H2,1-5H3,(H,28,38)(H,29,34)(H,36,37)/b11-9-/t18-,19?,20+,21+,27-/m1/s1.

What are the key properties of (1S,4R,6S,7Z,14S)-18-(4,5-dimethyltriazol-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,4R,6S,7Z,14S)-18-(4,5-dimethyltriazol-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 544.65 g/mol, XLogP of 2.41, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,14S)-18-(4,5-dimethyltriazol-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 70965303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).