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

C34H41N7O6S — CID 90841091

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

(1S,4R,6S,14S,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[4-phenyl-5-(1,3-thiazol-2-yl)triazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 90841091) has the molecular formula C34H41N7O6S and a molecular weight of 675.81 g/mol. Its IUPAC name is (1S,4R,6S,14S,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[4-phenyl-5-(1,3-thiazol-2-yl)triazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4R,6S,14S,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[4-phenyl-5-(1,3-thiazol-2-yl)triazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 90841091
• Molecular Formula: C34H41N7O6S
• Molecular Weight: 675.81 g/mol
• Exact Mass: 675.28
• IUPAC Name: (1S,4R,6S,14S,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[4-phenyl-5-(1,3-thiazol-2-yl)triazol-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](n3nc(-c4ccccc4)c(-c4nccs4)n3)CN2C1=O
• InChI: InChI=1S/C34H41N7O6S/c1-33(2,3)47-32(46)36-24-15-11-6-4-5-10-14-22-19-34(22,31(44)45)37-28(42)25-18-23(20-40(25)30(24)43)41-38-26(21-12-8-7-9-13-21)27(39-41)29-35-16-17-48-29/h7-10,12-14,16-17,22-25H,4-6,11,15,18-20H2,1-3H3,(H,36,46)(H,37,42)(H,44,45)/t22-,23+,24+,25+,34-/m1/s1
• InChIKey: XZTRGUXWJQSNEJ-OUGYHKTOSA-N
• XLogP: 4.58
• TPSA: 168.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	675.81
LogP ≤ 5	4.58
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,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[4-phenyl-5-(1,3-thiazol-2-yl)triazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The IUPAC name of (1S,4R,6S,14S,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[4-phenyl-5-(1,3-thiazol-2-yl)triazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 90841091) is (1S,4R,6S,14S,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[4-phenyl-5-(1,3-thiazol-2-yl)triazol-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,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[4-phenyl-5-(1,3-thiazol-2-yl)triazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The canonical SMILES for (1S,4R,6S,14S,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[4-phenyl-5-(1,3-thiazol-2-yl)triazol-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](n3nc(-c4ccccc4)c(-c4nccs4)n3)CN2C1=O.

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

The InChIKey is XZTRGUXWJQSNEJ-OUGYHKTOSA-N. The full InChI is InChI=1S/C34H41N7O6S/c1-33(2,3)47-32(46)36-24-15-11-6-4-5-10-14-22-19-34(22,31(44)45)37-28(42)25-18-23(20-40(25)30(24)43)41-38-26(21-12-8-7-9-13-21)27(39-41)29-35-16-17-48-29/h7-10,12-14,16-17,22-25H,4-6,11,15,18-20H2,1-3H3,(H,36,46)(H,37,42)(H,44,45)/t22-,23+,24+,25+,34-/m1/s1.

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

(1S,4R,6S,14S,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[4-phenyl-5-(1,3-thiazol-2-yl)triazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 675.81 g/mol, XLogP of 4.58, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,14S,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[4-phenyl-5-(1,3-thiazol-2-yl)triazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 90841091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).