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

C41H47N7O9S — CID 58359961

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

cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-(furan-2-yl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 58359961) has the molecular formula C41H47N7O9S and a molecular weight of 813.93 g/mol. Its IUPAC name is cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-(furan-2-yl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-(furan-2-yl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 58359961
• Molecular Formula: C41H47N7O9S
• Molecular Weight: 813.93 g/mol
• Exact Mass: 813.32
• IUPAC Name: cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-(furan-2-yl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-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](Oc3cc(-c4ccco4)nc4c5ccccc5nn34)CN2C1=O)OC1CCCC1
• InChI: InChI=1S/C41H47N7O9S/c49-37-33-21-27(56-35-22-32(34-17-10-20-55-34)42-36-29-14-8-9-15-30(29)45-48(35)36)24-47(33)38(50)31(43-40(52)57-26-12-6-7-13-26)16-5-3-1-2-4-11-25-23-41(25,44-37)39(51)46-58(53,54)28-18-19-28/h4,8-11,14-15,17,20,22,25-28,31,33H,1-3,5-7,12-13,16,18-19,21,23-24H2,(H,43,52)(H,44,49)(H,46,51)/b11-4-/t25-,27+,31-,33-,41+/m0/s1
• InChIKey: CWXKKSPVMCKUSK-CDAWILGOSA-N
• XLogP: 4.53
• TPSA: 203.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.93
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-(furan-2-yl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 58359961) is cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-(furan-2-yl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

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

The canonical SMILES for cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-(furan-2-yl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-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](Oc3cc(-c4ccco4)nc4c5ccccc5nn34)CN2C1=O)OC1CCCC1.

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

The InChIKey is CWXKKSPVMCKUSK-CDAWILGOSA-N. The full InChI is InChI=1S/C41H47N7O9S/c49-37-33-21-27(56-35-22-32(34-17-10-20-55-34)42-36-29-14-8-9-15-30(29)45-48(35)36)24-47(33)38(50)31(43-40(52)57-26-12-6-7-13-26)16-5-3-1-2-4-11-25-23-41(25,44-37)39(51)46-58(53,54)28-18-19-28/h4,8-11,14-15,17,20,22,25-28,31,33H,1-3,5-7,12-13,16,18-19,21,23-24H2,(H,43,52)(H,44,49)(H,46,51)/b11-4-/t25-,27+,31-,33-,41+/m0/s1.

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

cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-(furan-2-yl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 813.93 g/mol, XLogP of 4.53, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-(furan-2-yl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 58359961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).