[(1R,4R,7R)-2-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-[2-(1,1-dihydroxythian-4-yl)ethyl]-7-methoxybenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamic acid

C35H43N5O6S — CID 146346067

About [(1R,4R,7R)-2-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-[2-(1,1-dihydroxythian-4-yl)ethyl]-7-methoxybenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamic acid

[(1R,4R,7R)-2-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-[2-(1,1-dihydroxythian-4-yl)ethyl]-7-methoxybenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamic acid (PubChem CID 146346067) has the molecular formula C35H43N5O6S and a molecular weight of 661.83 g/mol. Its IUPAC name is [(1R,4R,7R)-2-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-[2-(1,1-dihydroxythian-4-yl)ethyl]-7-methoxybenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamic acid.

Molecular Properties

• Compound Name: [(1R,4R,7R)-2-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-[2-(1,1-dihydroxythian-4-yl)ethyl]-7-methoxybenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamic acid
• PubChem CID: 146346067
• Molecular Formula: C35H43N5O6S
• Molecular Weight: 661.83 g/mol
• Exact Mass: 661.29
• IUPAC Name: [(1R,4R,7R)-2-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-[2-(1,1-dihydroxythian-4-yl)ethyl]-7-methoxybenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamic acid
• SMILES: COc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3NC(=O)O)cc2nc(-c3cc4ccccc4n3CC3CC3)n(CCC3CCS(O)(O)CC3)c12
• InChI: InChI=1S/C35H43N5O6S/c1-46-30-18-25(34(41)40-20-24-8-9-28(40)31(24)37-35(42)43)16-26-32(30)38(13-10-21-11-14-47(44,45)15-12-21)33(36-26)29-17-23-4-2-3-5-27(23)39(29)19-22-6-7-22/h2-5,16-18,21-22,24,28,31,37,44-45H,6-15,19-20H2,1H3,(H,42,43)/t24-,28-,31-/m1/s1
• InChIKey: SPKSCRVBRDFTJI-HVOSOHGQSA-N
• XLogP: 6.50
• TPSA: 142.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.83
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,7R)-2-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-[2-(1,1-dihydroxythian-4-yl)ethyl]-7-methoxybenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamic acid?

The IUPAC name of [(1R,4R,7R)-2-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-[2-(1,1-dihydroxythian-4-yl)ethyl]-7-methoxybenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamic acid (CID 146346067) is [(1R,4R,7R)-2-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-[2-(1,1-dihydroxythian-4-yl)ethyl]-7-methoxybenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamic acid.

What is the SMILES notation for [(1R,4R,7R)-2-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-[2-(1,1-dihydroxythian-4-yl)ethyl]-7-methoxybenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamic acid?

The canonical SMILES for [(1R,4R,7R)-2-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-[2-(1,1-dihydroxythian-4-yl)ethyl]-7-methoxybenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamic acid is COc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3NC(=O)O)cc2nc(-c3cc4ccccc4n3CC3CC3)n(CCC3CCS(O)(O)CC3)c12.

What is the InChIKey of [(1R,4R,7R)-2-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-[2-(1,1-dihydroxythian-4-yl)ethyl]-7-methoxybenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamic acid?

The InChIKey is SPKSCRVBRDFTJI-HVOSOHGQSA-N. The full InChI is InChI=1S/C35H43N5O6S/c1-46-30-18-25(34(41)40-20-24-8-9-28(40)31(24)37-35(42)43)16-26-32(30)38(13-10-21-11-14-47(44,45)15-12-21)33(36-26)29-17-23-4-2-3-5-27(23)39(29)19-22-6-7-22/h2-5,16-18,21-22,24,28,31,37,44-45H,6-15,19-20H2,1H3,(H,42,43)/t24-,28-,31-/m1/s1.

What are the key properties of [(1R,4R,7R)-2-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-[2-(1,1-dihydroxythian-4-yl)ethyl]-7-methoxybenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamic acid?

[(1R,4R,7R)-2-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-[2-(1,1-dihydroxythian-4-yl)ethyl]-7-methoxybenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamic acid has a molecular weight of 661.83 g/mol, XLogP of 6.50, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4R,7R)-2-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-[2-(1,1-dihydroxythian-4-yl)ethyl]-7-methoxybenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamic acid is sourced from PubChem (CID 146346067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).