(1S,4S,7E,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-19-(naphthalen-1-ylmethoxycarbonyl)-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-4-carboxylic acid

C35H44N4O8 — CID 25135000

About (1S,4S,7E,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-19-(naphthalen-1-ylmethoxycarbonyl)-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-4-carboxylic acid

(1S,4S,7E,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-19-(naphthalen-1-ylmethoxycarbonyl)-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-4-carboxylic acid (PubChem CID 25135000) has the molecular formula C35H44N4O8 and a molecular weight of 648.76 g/mol. Its IUPAC name is (1S,4S,7E,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-19-(naphthalen-1-ylmethoxycarbonyl)-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4S,7E,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-19-(naphthalen-1-ylmethoxycarbonyl)-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-4-carboxylic acid
• PubChem CID: 25135000
• Molecular Formula: C35H44N4O8
• Molecular Weight: 648.76 g/mol
• Exact Mass: 648.32
• IUPAC Name: (1S,4S,7E,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-19-(naphthalen-1-ylmethoxycarbonyl)-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-4-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C/C2C[C@]2(C(=O)O)NC(=O)[C@@H]2CN(C(=O)OCc3cccc4ccccc34)CCN2C1=O
• InChI: InChI=1S/C35H44N4O8/c1-34(2,3)47-32(44)36-27-17-8-6-4-5-7-15-25-20-35(25,31(42)43)37-29(40)28-21-38(18-19-39(28)30(27)41)33(45)46-22-24-14-11-13-23-12-9-10-16-26(23)24/h7,9-16,25,27-28H,4-6,8,17-22H2,1-3H3,(H,36,44)(H,37,40)(H,42,43)/b15-7+/t25?,27-,28-,35-/m0/s1
• InChIKey: NJFDHPOVYFTLAD-GBJVJOAOSA-N
• XLogP: 4.36
• TPSA: 154.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.76
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4S,7E,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-19-(naphthalen-1-ylmethoxycarbonyl)-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-4-carboxylic acid?

The IUPAC name of (1S,4S,7E,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-19-(naphthalen-1-ylmethoxycarbonyl)-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-4-carboxylic acid (CID 25135000) is (1S,4S,7E,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-19-(naphthalen-1-ylmethoxycarbonyl)-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-4-carboxylic acid.

What is the SMILES notation for (1S,4S,7E,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-19-(naphthalen-1-ylmethoxycarbonyl)-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-4-carboxylic acid?

The canonical SMILES for (1S,4S,7E,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-19-(naphthalen-1-ylmethoxycarbonyl)-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-4-carboxylic acid is CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C/C2C[C@]2(C(=O)O)NC(=O)[C@@H]2CN(C(=O)OCc3cccc4ccccc34)CCN2C1=O.

What is the InChIKey of (1S,4S,7E,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-19-(naphthalen-1-ylmethoxycarbonyl)-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-4-carboxylic acid?

The InChIKey is NJFDHPOVYFTLAD-GBJVJOAOSA-N. The full InChI is InChI=1S/C35H44N4O8/c1-34(2,3)47-32(44)36-27-17-8-6-4-5-7-15-25-20-35(25,31(42)43)37-29(40)28-21-38(18-19-39(28)30(27)41)33(45)46-22-24-14-11-13-23-12-9-10-16-26(23)24/h7,9-16,25,27-28H,4-6,8,17-22H2,1-3H3,(H,36,44)(H,37,40)(H,42,43)/b15-7+/t25?,27-,28-,35-/m0/s1.

What are the key properties of (1S,4S,7E,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-19-(naphthalen-1-ylmethoxycarbonyl)-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-4-carboxylic acid?

(1S,4S,7E,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-19-(naphthalen-1-ylmethoxycarbonyl)-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-4-carboxylic acid has a molecular weight of 648.76 g/mol, XLogP of 4.36, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S,7E,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-19-(naphthalen-1-ylmethoxycarbonyl)-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-4-carboxylic acid is sourced from PubChem (CID 25135000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).