benzyl N-[(1R,2R,4S)-7-[2-(11-cyclopropyl-9-oxo-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate

C43H49N7O5 — CID 166525196

About benzyl N-[(1R,2R,4S)-7-[2-(11-cyclopropyl-9-oxo-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate

benzyl N-[(1R,2R,4S)-7-[2-(11-cyclopropyl-9-oxo-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate (PubChem CID 166525196) has the molecular formula C43H49N7O5 and a molecular weight of 743.91 g/mol. Its IUPAC name is benzyl N-[(1R,2R,4S)-7-[2-(11-cyclopropyl-9-oxo-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(1R,2R,4S)-7-[2-(11-cyclopropyl-9-oxo-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate
• PubChem CID: 166525196
• Molecular Formula: C43H49N7O5
• Molecular Weight: 743.91 g/mol
• Exact Mass: 743.38
• IUPAC Name: benzyl N-[(1R,2R,4S)-7-[2-(11-cyclopropyl-9-oxo-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate
• SMILES: COc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](NC(=O)OCc2ccccc2)C3)cc2nc(-c3cc4ccc5nc4n3CCCCCCCC(=O)NC5C3CC3)n(C)c12
• InChI: InChI=1S/C43H49N7O5/c1-48-39-33(21-29(23-36(39)54-2)42(52)50-30-17-19-34(50)32(24-30)46-43(53)55-25-26-11-7-6-8-12-26)45-41(48)35-22-28-16-18-31-38(27-14-15-27)47-37(51)13-9-4-3-5-10-20-49(35)40(28)44-31/h6-8,11-12,16,18,21-23,27,30,32,34,38H,3-5,9-10,13-15,17,19-20,24-25H2,1-2H3,(H,46,53)(H,47,51)/t30-,32+,34+,38?/m0/s1
• InChIKey: FSGMQSVCVYRWQD-DBFORFFNSA-N
• XLogP: 7.19
• TPSA: 132.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.91
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R,2R,4S)-7-[2-(11-cyclopropyl-9-oxo-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate?

The IUPAC name of benzyl N-[(1R,2R,4S)-7-[2-(11-cyclopropyl-9-oxo-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate (CID 166525196) is benzyl N-[(1R,2R,4S)-7-[2-(11-cyclopropyl-9-oxo-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(1R,2R,4S)-7-[2-(11-cyclopropyl-9-oxo-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(1R,2R,4S)-7-[2-(11-cyclopropyl-9-oxo-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate is COc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](NC(=O)OCc2ccccc2)C3)cc2nc(-c3cc4ccc5nc4n3CCCCCCCC(=O)NC5C3CC3)n(C)c12.

What is the InChIKey of benzyl N-[(1R,2R,4S)-7-[2-(11-cyclopropyl-9-oxo-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate?

The InChIKey is FSGMQSVCVYRWQD-DBFORFFNSA-N. The full InChI is InChI=1S/C43H49N7O5/c1-48-39-33(21-29(23-36(39)54-2)42(52)50-30-17-19-34(50)32(24-30)46-43(53)55-25-26-11-7-6-8-12-26)45-41(48)35-22-28-16-18-31-38(27-14-15-27)47-37(51)13-9-4-3-5-10-20-49(35)40(28)44-31/h6-8,11-12,16,18,21-23,27,30,32,34,38H,3-5,9-10,13-15,17,19-20,24-25H2,1-2H3,(H,46,53)(H,47,51)/t30-,32+,34+,38?/m0/s1.

What are the key properties of benzyl N-[(1R,2R,4S)-7-[2-(11-cyclopropyl-9-oxo-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate?

benzyl N-[(1R,2R,4S)-7-[2-(11-cyclopropyl-9-oxo-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate has a molecular weight of 743.91 g/mol, XLogP of 7.19, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(1R,2R,4S)-7-[2-(11-cyclopropyl-9-oxo-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate is sourced from PubChem (CID 166525196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).