cyclopentyl N-[(1S,4R,6S,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(2-phenylpyrimido[1,2-b]indazol-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C44H51N7O8S — CID 123415818

About cyclopentyl N-[(1S,4R,6S,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(2-phenylpyrimido[1,2-b]indazol-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

cyclopentyl N-[(1S,4R,6S,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(2-phenylpyrimido[1,2-b]indazol-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 123415818) has the molecular formula C44H51N7O8S and a molecular weight of 838.00 g/mol. Its IUPAC name is cyclopentyl N-[(1S,4R,6S,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(2-phenylpyrimido[1,2-b]indazol-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: cyclopentyl N-[(1S,4R,6S,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(2-phenylpyrimido[1,2-b]indazol-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 123415818
• Molecular Formula: C44H51N7O8S
• Molecular Weight: 838.00 g/mol
• Exact Mass: 837.35
• IUPAC Name: cyclopentyl N-[(1S,4R,6S,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(2-phenylpyrimido[1,2-b]indazol-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: CC1(S(=O)(=O)NC(=O)[C@@]23C[C@H]2C=CCCCCC[C@H](NC(=O)OC2CCCC2)C(=O)N2C[C@H](Oc4cc(-c5ccccc5)nc5c6ccccc6nn45)C[C@H]2C(=O)N3)CC1
• InChI: InChI=1S/C44H51N7O8S/c1-43(22-23-43)60(56,57)49-41(54)44-26-29(44)16-8-3-2-4-9-21-34(46-42(55)59-30-17-10-11-18-30)40(53)50-27-31(24-36(50)39(52)47-44)58-37-25-35(28-14-6-5-7-15-28)45-38-32-19-12-13-20-33(32)48-51(37)38/h5-8,12-16,19-20,25,29-31,34,36H,2-4,9-11,17-18,21-24,26-27H2,1H3,(H,46,55)(H,47,52)(H,49,54)/t29-,31-,34+,36+,44-/m1/s1
• InChIKey: MSGRKVLMPQLACU-KAMIXISSSA-N
• XLogP: 5.33
• TPSA: 190.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	838.00
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(2-phenylpyrimido[1,2-b]indazol-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of cyclopentyl N-[(1S,4R,6S,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(2-phenylpyrimido[1,2-b]indazol-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 123415818) is cyclopentyl N-[(1S,4R,6S,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(2-phenylpyrimido[1,2-b]indazol-4-yl)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,6S,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(2-phenylpyrimido[1,2-b]indazol-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for cyclopentyl N-[(1S,4R,6S,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(2-phenylpyrimido[1,2-b]indazol-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is CC1(S(=O)(=O)NC(=O)[C@@]23C[C@H]2C=CCCCCC[C@H](NC(=O)OC2CCCC2)C(=O)N2C[C@H](Oc4cc(-c5ccccc5)nc5c6ccccc6nn45)C[C@H]2C(=O)N3)CC1.

What is the InChIKey of cyclopentyl N-[(1S,4R,6S,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(2-phenylpyrimido[1,2-b]indazol-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is MSGRKVLMPQLACU-KAMIXISSSA-N. The full InChI is InChI=1S/C44H51N7O8S/c1-43(22-23-43)60(56,57)49-41(54)44-26-29(44)16-8-3-2-4-9-21-34(46-42(55)59-30-17-10-11-18-30)40(53)50-27-31(24-36(50)39(52)47-44)58-37-25-35(28-14-6-5-7-15-28)45-38-32-19-12-13-20-33(32)48-51(37)38/h5-8,12-16,19-20,25,29-31,34,36H,2-4,9-11,17-18,21-24,26-27H2,1H3,(H,46,55)(H,47,52)(H,49,54)/t29-,31-,34+,36+,44-/m1/s1.

What are the key properties of cyclopentyl N-[(1S,4R,6S,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(2-phenylpyrimido[1,2-b]indazol-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

cyclopentyl N-[(1S,4R,6S,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(2-phenylpyrimido[1,2-b]indazol-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 838.00 g/mol, XLogP of 5.33, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl N-[(1S,4R,6S,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(2-phenylpyrimido[1,2-b]indazol-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 123415818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).