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

C33H44N6O8S — CID 25008058

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

cyclopentyl N-[(1S,4R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[(E)-pyridin-3-ylmethylideneamino]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 25008058) has the molecular formula C33H44N6O8S and a molecular weight of 684.82 g/mol. Its IUPAC name is cyclopentyl N-[(1S,4R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[(E)-pyridin-3-ylmethylideneamino]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: cyclopentyl N-[(1S,4R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[(E)-pyridin-3-ylmethylideneamino]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 25008058
• Molecular Formula: C33H44N6O8S
• Molecular Weight: 684.82 g/mol
• Exact Mass: 684.29
• IUPAC Name: cyclopentyl N-[(1S,4R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[(E)-pyridin-3-ylmethylideneamino]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: O=C(N[C@H]1CCCCC/C=C\C2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](O/N=C/c3cccnc3)CN2C1=O)OC1CCCC1
• InChI: InChI=1S/C33H44N6O8S/c40-29-28-17-25(47-35-20-22-9-8-16-34-19-22)21-39(28)30(41)27(36-32(43)46-24-11-6-7-12-24)13-5-3-1-2-4-10-23-18-33(23,37-29)31(42)38-48(44,45)26-14-15-26/h4,8-10,16,19-20,23-28H,1-3,5-7,11-15,17-18,21H2,(H,36,43)(H,37,40)(H,38,42)/b10-4-,35-20+/t23?,25-,27+,28+,33-/m1/s1
• InChIKey: KBVJUIKGPGRZCM-BJRHUKAASA-N
• XLogP: 2.44
• TPSA: 185.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.82
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclopentyl N-[(1S,4R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[(E)-pyridin-3-ylmethylideneamino]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of cyclopentyl N-[(1S,4R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[(E)-pyridin-3-ylmethylideneamino]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 25008058) is cyclopentyl N-[(1S,4R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[(E)-pyridin-3-ylmethylideneamino]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

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

The canonical SMILES for cyclopentyl N-[(1S,4R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[(E)-pyridin-3-ylmethylideneamino]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is O=C(N[C@H]1CCCCC/C=C\C2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](O/N=C/c3cccnc3)CN2C1=O)OC1CCCC1.

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

The InChIKey is KBVJUIKGPGRZCM-BJRHUKAASA-N. The full InChI is InChI=1S/C33H44N6O8S/c40-29-28-17-25(47-35-20-22-9-8-16-34-19-22)21-39(28)30(41)27(36-32(43)46-24-11-6-7-12-24)13-5-3-1-2-4-10-23-18-33(23,37-29)31(42)38-48(44,45)26-14-15-26/h4,8-10,16,19-20,23-28H,1-3,5-7,11-15,17-18,21H2,(H,36,43)(H,37,40)(H,38,42)/b10-4-,35-20+/t23?,25-,27+,28+,33-/m1/s1.

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

cyclopentyl N-[(1S,4R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[(E)-pyridin-3-ylmethylideneamino]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 684.82 g/mol, XLogP of 2.44, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl N-[(1S,4R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[(E)-pyridin-3-ylmethylideneamino]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 25008058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).