(1S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[3-(prop-2-ynylamino)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid

C34H44N6O7 — CID 11411170

About (1S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[3-(prop-2-ynylamino)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid

(1S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[3-(prop-2-ynylamino)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid (PubChem CID 11411170) has the molecular formula C34H44N6O7 and a molecular weight of 648.76 g/mol. Its IUPAC name is (1S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[3-(prop-2-ynylamino)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid.

Molecular Properties

• Compound Name: (1S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[3-(prop-2-ynylamino)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid
• PubChem CID: 11411170
• Molecular Formula: C34H44N6O7
• Molecular Weight: 648.76 g/mol
• Exact Mass: 648.33
• IUPAC Name: (1S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[3-(prop-2-ynylamino)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid
• SMILES: C#CCNc1nc2ccccc2nc1O[C@@H]1C[C@H]2C(=O)NC3(C(=O)O)CC3CCCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C1
• InChI: InChI=1S/C34H44N6O7/c1-5-17-35-27-29(37-24-15-12-11-14-23(24)36-27)46-22-18-26-28(41)39-34(31(43)44)19-21(34)13-9-7-6-8-10-16-25(30(42)40(26)20-22)38-32(45)47-33(2,3)4/h1,11-12,14-15,21-22,25-26H,6-10,13,16-20H2,2-4H3,(H,35,36)(H,38,45)(H,39,41)(H,43,44)/t21?,22-,25+,26+,34?/m1/s1
• InChIKey: OQTJWZFWRACPMD-RFBLRZEJSA-N
• XLogP: 3.62
• TPSA: 172.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.76
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[3-(prop-2-ynylamino)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid?

The IUPAC name of (1S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[3-(prop-2-ynylamino)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid (CID 11411170) is (1S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[3-(prop-2-ynylamino)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid.

What is the SMILES notation for (1S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[3-(prop-2-ynylamino)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid?

The canonical SMILES for (1S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[3-(prop-2-ynylamino)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid is C#CCNc1nc2ccccc2nc1O[C@@H]1C[C@H]2C(=O)NC3(C(=O)O)CC3CCCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C1.

What is the InChIKey of (1S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[3-(prop-2-ynylamino)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid?

The InChIKey is OQTJWZFWRACPMD-RFBLRZEJSA-N. The full InChI is InChI=1S/C34H44N6O7/c1-5-17-35-27-29(37-24-15-12-11-14-23(24)36-27)46-22-18-26-28(41)39-34(31(43)44)19-21(34)13-9-7-6-8-10-16-25(30(42)40(26)20-22)38-32(45)47-33(2,3)4/h1,11-12,14-15,21-22,25-26H,6-10,13,16-20H2,2-4H3,(H,35,36)(H,38,45)(H,39,41)(H,43,44)/t21?,22-,25+,26+,34?/m1/s1.

What are the key properties of (1S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[3-(prop-2-ynylamino)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid?

(1S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[3-(prop-2-ynylamino)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid has a molecular weight of 648.76 g/mol, XLogP of 3.62, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[3-(prop-2-ynylamino)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid is sourced from PubChem (CID 11411170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).