benzyl 3-[[2-[1-(cyclopropylmethyl)indol-2-yl]-5-[(3R,5R)-3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]-7-methoxybenzimidazol-1-yl]methyl]azetidine-1-carboxylate

C43H49FN6O6 — CID 146346165

About benzyl 3-[[2-[1-(cyclopropylmethyl)indol-2-yl]-5-[(3R,5R)-3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]-7-methoxybenzimidazol-1-yl]methyl]azetidine-1-carboxylate

benzyl 3-[[2-[1-(cyclopropylmethyl)indol-2-yl]-5-[(3R,5R)-3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]-7-methoxybenzimidazol-1-yl]methyl]azetidine-1-carboxylate (PubChem CID 146346165) has the molecular formula C43H49FN6O6 and a molecular weight of 764.90 g/mol. Its IUPAC name is benzyl 3-[[2-[1-(cyclopropylmethyl)indol-2-yl]-5-[(3R,5R)-3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]-7-methoxybenzimidazol-1-yl]methyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 3-[[2-[1-(cyclopropylmethyl)indol-2-yl]-5-[(3R,5R)-3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]-7-methoxybenzimidazol-1-yl]methyl]azetidine-1-carboxylate
• PubChem CID: 146346165
• Molecular Formula: C43H49FN6O6
• Molecular Weight: 764.90 g/mol
• Exact Mass: 764.37
• IUPAC Name: benzyl 3-[[2-[1-(cyclopropylmethyl)indol-2-yl]-5-[(3R,5R)-3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]-7-methoxybenzimidazol-1-yl]methyl]azetidine-1-carboxylate
• SMILES: COc1cc(C(=O)N2C[C@H](F)C[C@@H](NC(=O)OC(C)(C)C)C2)cc2nc(-c3cc4ccccc4n3CC3CC3)n(CC3CN(C(=O)OCc4ccccc4)C3)c12
• InChI: InChI=1S/C43H49FN6O6/c1-43(2,3)56-41(52)45-33-19-32(44)24-47(25-33)40(51)31-16-34-38(37(18-31)54-4)50(23-29-20-48(21-29)42(53)55-26-28-10-6-5-7-11-28)39(46-34)36-17-30-12-8-9-13-35(30)49(36)22-27-14-15-27/h5-13,16-18,27,29,32-33H,14-15,19-26H2,1-4H3,(H,45,52)/t32-,33-/m1/s1
• InChIKey: AOSLYSXXFLNICT-CZNDPXEESA-N
• XLogP: 7.42
• TPSA: 120.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.90
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[2-[1-(cyclopropylmethyl)indol-2-yl]-5-[(3R,5R)-3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]-7-methoxybenzimidazol-1-yl]methyl]azetidine-1-carboxylate?

The IUPAC name of benzyl 3-[[2-[1-(cyclopropylmethyl)indol-2-yl]-5-[(3R,5R)-3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]-7-methoxybenzimidazol-1-yl]methyl]azetidine-1-carboxylate (CID 146346165) is benzyl 3-[[2-[1-(cyclopropylmethyl)indol-2-yl]-5-[(3R,5R)-3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]-7-methoxybenzimidazol-1-yl]methyl]azetidine-1-carboxylate.

What is the SMILES notation for benzyl 3-[[2-[1-(cyclopropylmethyl)indol-2-yl]-5-[(3R,5R)-3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]-7-methoxybenzimidazol-1-yl]methyl]azetidine-1-carboxylate?

The canonical SMILES for benzyl 3-[[2-[1-(cyclopropylmethyl)indol-2-yl]-5-[(3R,5R)-3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]-7-methoxybenzimidazol-1-yl]methyl]azetidine-1-carboxylate is COc1cc(C(=O)N2C[C@H](F)C[C@@H](NC(=O)OC(C)(C)C)C2)cc2nc(-c3cc4ccccc4n3CC3CC3)n(CC3CN(C(=O)OCc4ccccc4)C3)c12.

What is the InChIKey of benzyl 3-[[2-[1-(cyclopropylmethyl)indol-2-yl]-5-[(3R,5R)-3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]-7-methoxybenzimidazol-1-yl]methyl]azetidine-1-carboxylate?

The InChIKey is AOSLYSXXFLNICT-CZNDPXEESA-N. The full InChI is InChI=1S/C43H49FN6O6/c1-43(2,3)56-41(52)45-33-19-32(44)24-47(25-33)40(51)31-16-34-38(37(18-31)54-4)50(23-29-20-48(21-29)42(53)55-26-28-10-6-5-7-11-28)39(46-34)36-17-30-12-8-9-13-35(30)49(36)22-27-14-15-27/h5-13,16-18,27,29,32-33H,14-15,19-26H2,1-4H3,(H,45,52)/t32-,33-/m1/s1.

What are the key properties of benzyl 3-[[2-[1-(cyclopropylmethyl)indol-2-yl]-5-[(3R,5R)-3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]-7-methoxybenzimidazol-1-yl]methyl]azetidine-1-carboxylate?

benzyl 3-[[2-[1-(cyclopropylmethyl)indol-2-yl]-5-[(3R,5R)-3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]-7-methoxybenzimidazol-1-yl]methyl]azetidine-1-carboxylate has a molecular weight of 764.90 g/mol, XLogP of 7.42, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[[2-[1-(cyclopropylmethyl)indol-2-yl]-5-[(3R,5R)-3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]-7-methoxybenzimidazol-1-yl]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 146346165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).