naphthalen-1-ylmethyl (1S,4S,7E,14S)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-4-(pyrrolidin-1-ylsulfonylcarbamoyl)-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-19-carboxylate

C40H52N6O9S — CID 25135172

About naphthalen-1-ylmethyl (1S,4S,7E,14S)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-4-(pyrrolidin-1-ylsulfonylcarbamoyl)-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-19-carboxylate

naphthalen-1-ylmethyl (1S,4S,7E,14S)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-4-(pyrrolidin-1-ylsulfonylcarbamoyl)-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-19-carboxylate (PubChem CID 25135172) has the molecular formula C40H52N6O9S and a molecular weight of 792.96 g/mol. Its IUPAC name is naphthalen-1-ylmethyl (1S,4S,7E,14S)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-4-(pyrrolidin-1-ylsulfonylcarbamoyl)-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-19-carboxylate.

Molecular Properties

• Compound Name: naphthalen-1-ylmethyl (1S,4S,7E,14S)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-4-(pyrrolidin-1-ylsulfonylcarbamoyl)-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-19-carboxylate
• PubChem CID: 25135172
• Molecular Formula: C40H52N6O9S
• Molecular Weight: 792.96 g/mol
• Exact Mass: 792.35
• IUPAC Name: naphthalen-1-ylmethyl (1S,4S,7E,14S)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-4-(pyrrolidin-1-ylsulfonylcarbamoyl)-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-19-carboxylate
• SMILES: O=C(N[C@H]1CCCCC/C=C/C2C[C@]2(C(=O)NS(=O)(=O)N2CCCC2)NC(=O)[C@@H]2CN(C(=O)OCc3cccc4ccccc34)CCN2C1=O)OC1CCCC1
• InChI: InChI=1S/C40H52N6O9S/c47-35-34-26-44(39(51)54-27-29-15-12-14-28-13-6-9-19-32(28)29)23-24-46(34)36(48)33(41-38(50)55-31-17-7-8-18-31)20-5-3-1-2-4-16-30-25-40(30,42-35)37(49)43-56(52,53)45-21-10-11-22-45/h4,6,9,12-16,19,30-31,33-34H,1-3,5,7-8,10-11,17-18,20-27H2,(H,41,50)(H,42,47)(H,43,49)/b16-4+/t30?,33-,34-,40-/m0/s1
• InChIKey: XCJRIOPBSJVJAU-FGVWAHHHSA-N
• XLogP: 3.88
• TPSA: 183.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	792.96
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-ylmethyl (1S,4S,7E,14S)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-4-(pyrrolidin-1-ylsulfonylcarbamoyl)-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-19-carboxylate?

The IUPAC name of naphthalen-1-ylmethyl (1S,4S,7E,14S)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-4-(pyrrolidin-1-ylsulfonylcarbamoyl)-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-19-carboxylate (CID 25135172) is naphthalen-1-ylmethyl (1S,4S,7E,14S)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-4-(pyrrolidin-1-ylsulfonylcarbamoyl)-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-19-carboxylate.

What is the SMILES notation for naphthalen-1-ylmethyl (1S,4S,7E,14S)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-4-(pyrrolidin-1-ylsulfonylcarbamoyl)-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-19-carboxylate?

The canonical SMILES for naphthalen-1-ylmethyl (1S,4S,7E,14S)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-4-(pyrrolidin-1-ylsulfonylcarbamoyl)-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-19-carboxylate is O=C(N[C@H]1CCCCC/C=C/C2C[C@]2(C(=O)NS(=O)(=O)N2CCCC2)NC(=O)[C@@H]2CN(C(=O)OCc3cccc4ccccc34)CCN2C1=O)OC1CCCC1.

What is the InChIKey of naphthalen-1-ylmethyl (1S,4S,7E,14S)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-4-(pyrrolidin-1-ylsulfonylcarbamoyl)-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-19-carboxylate?

The InChIKey is XCJRIOPBSJVJAU-FGVWAHHHSA-N. The full InChI is InChI=1S/C40H52N6O9S/c47-35-34-26-44(39(51)54-27-29-15-12-14-28-13-6-9-19-32(28)29)23-24-46(34)36(48)33(41-38(50)55-31-17-7-8-18-31)20-5-3-1-2-4-16-30-25-40(30,42-35)37(49)43-56(52,53)45-21-10-11-22-45/h4,6,9,12-16,19,30-31,33-34H,1-3,5,7-8,10-11,17-18,20-27H2,(H,41,50)(H,42,47)(H,43,49)/b16-4+/t30?,33-,34-,40-/m0/s1.

What are the key properties of naphthalen-1-ylmethyl (1S,4S,7E,14S)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-4-(pyrrolidin-1-ylsulfonylcarbamoyl)-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-19-carboxylate?

naphthalen-1-ylmethyl (1S,4S,7E,14S)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-4-(pyrrolidin-1-ylsulfonylcarbamoyl)-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-19-carboxylate has a molecular weight of 792.96 g/mol, XLogP of 3.88, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for naphthalen-1-ylmethyl (1S,4S,7E,14S)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-4-(pyrrolidin-1-ylsulfonylcarbamoyl)-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-19-carboxylate is sourced from PubChem (CID 25135172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).