cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[(3-thiophen-2-ylphenyl)methoxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C38H48N4O8S2 — CID 24970149

About cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[(3-thiophen-2-ylphenyl)methoxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[(3-thiophen-2-ylphenyl)methoxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 24970149) has the molecular formula C38H48N4O8S2 and a molecular weight of 752.96 g/mol. Its IUPAC name is cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[(3-thiophen-2-ylphenyl)methoxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[(3-thiophen-2-ylphenyl)methoxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 24970149
• Molecular Formula: C38H48N4O8S2
• Molecular Weight: 752.96 g/mol
• Exact Mass: 752.29
• IUPAC Name: cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[(3-thiophen-2-ylphenyl)methoxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: O=C(N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OCc3cccc(-c4cccs4)c3)CN2C1=O)OC1CCCC1
• InChI: InChI=1S/C38H48N4O8S2/c43-34-32-21-29(49-24-25-10-8-11-26(20-25)33-16-9-19-51-33)23-42(32)35(44)31(39-37(46)50-28-13-6-7-14-28)15-5-3-1-2-4-12-27-22-38(27,40-34)36(45)41-52(47,48)30-17-18-30/h4,8-12,16,19-20,27-32H,1-3,5-7,13-15,17-18,21-24H2,(H,39,46)(H,40,43)(H,41,45)/b12-4-/t27-,29-,31+,32+,38-/m1/s1
• InChIKey: RUGOHXWRIKBOII-KRAAUVTKSA-N
• XLogP: 4.94
• TPSA: 160.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	752.96
LogP ≤ 5	4.94
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 cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[(3-thiophen-2-ylphenyl)methoxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[(3-thiophen-2-ylphenyl)methoxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 24970149) is cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[(3-thiophen-2-ylphenyl)methoxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

What is the SMILES notation for cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[(3-thiophen-2-ylphenyl)methoxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[(3-thiophen-2-ylphenyl)methoxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is O=C(N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OCc3cccc(-c4cccs4)c3)CN2C1=O)OC1CCCC1.

What is the InChIKey of cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[(3-thiophen-2-ylphenyl)methoxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is RUGOHXWRIKBOII-KRAAUVTKSA-N. The full InChI is InChI=1S/C38H48N4O8S2/c43-34-32-21-29(49-24-25-10-8-11-26(20-25)33-16-9-19-51-33)23-42(32)35(44)31(39-37(46)50-28-13-6-7-14-28)15-5-3-1-2-4-12-27-22-38(27,40-34)36(45)41-52(47,48)30-17-18-30/h4,8-12,16,19-20,27-32H,1-3,5-7,13-15,17-18,21-24H2,(H,39,46)(H,40,43)(H,41,45)/b12-4-/t27-,29-,31+,32+,38-/m1/s1.

What are the key properties of cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[(3-thiophen-2-ylphenyl)methoxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[(3-thiophen-2-ylphenyl)methoxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 752.96 g/mol, XLogP of 4.94, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[(3-thiophen-2-ylphenyl)methoxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 24970149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).