phenyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[11-methyl-6-[4-[2-[(2S)-1-(3-methyl-2-phenylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C58H62N8O4 — CID 90053688

About phenyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[11-methyl-6-[4-[2-[(2S)-1-(3-methyl-2-phenylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

phenyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[11-methyl-6-[4-[2-[(2S)-1-(3-methyl-2-phenylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 90053688) has the molecular formula C58H62N8O4 and a molecular weight of 935.19 g/mol. Its IUPAC name is phenyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[11-methyl-6-[4-[2-[(2S)-1-(3-methyl-2-phenylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: phenyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[11-methyl-6-[4-[2-[(2S)-1-(3-methyl-2-phenylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 90053688
• Molecular Formula: C58H62N8O4
• Molecular Weight: 935.19 g/mol
• Exact Mass: 934.49
• IUPAC Name: phenyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[11-methyl-6-[4-[2-[(2S)-1-(3-methyl-2-phenylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)C(C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)Oc6ccccc6)C(C)C)[nH]c5c4)c4c3C3CCC4N3C)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C58H62N8O4/c1-34(2)50(38-14-8-6-9-15-38)56(67)65-30-12-18-48(65)54-59-33-45(62-54)37-22-20-36(21-23-37)41-25-26-42(52-47-29-28-46(51(41)52)64(47)5)39-24-27-43-44(32-39)61-55(60-43)49-19-13-31-66(49)57(68)53(35(3)4)63-58(69)70-40-16-10-7-11-17-40/h6-11,14-17,20-27,32-35,46-50,53H,12-13,18-19,28-31H2,1-5H3,(H,59,62)(H,60,61)(H,63,69)/t46?,47?,48-,49-,50?,53-/m0/s1
• InChIKey: XVLAWVGRKDIKMF-ZDUYLAKXSA-N
• XLogP: 11.69
• TPSA: 139.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.19
LogP ≤ 5	11.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of phenyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[11-methyl-6-[4-[2-[(2S)-1-(3-methyl-2-phenylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The IUPAC name of phenyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[11-methyl-6-[4-[2-[(2S)-1-(3-methyl-2-phenylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 90053688) is phenyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[11-methyl-6-[4-[2-[(2S)-1-(3-methyl-2-phenylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for phenyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[11-methyl-6-[4-[2-[(2S)-1-(3-methyl-2-phenylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for phenyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[11-methyl-6-[4-[2-[(2S)-1-(3-methyl-2-phenylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is CC(C)C(C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)Oc6ccccc6)C(C)C)[nH]c5c4)c4c3C3CCC4N3C)cc2)[nH]1)c1ccccc1.

What is the InChIKey of phenyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[11-methyl-6-[4-[2-[(2S)-1-(3-methyl-2-phenylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The InChIKey is XVLAWVGRKDIKMF-ZDUYLAKXSA-N. The full InChI is InChI=1S/C58H62N8O4/c1-34(2)50(38-14-8-6-9-15-38)56(67)65-30-12-18-48(65)54-59-33-45(62-54)37-22-20-36(21-23-37)41-25-26-42(52-47-29-28-46(51(41)52)64(47)5)39-24-27-43-44(32-39)61-55(60-43)49-19-13-31-66(49)57(68)53(35(3)4)63-58(69)70-40-16-10-7-11-17-40/h6-11,14-17,20-27,32-35,46-50,53H,12-13,18-19,28-31H2,1-5H3,(H,59,62)(H,60,61)(H,63,69)/t46?,47?,48-,49-,50?,53-/m0/s1.

What are the key properties of phenyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[11-methyl-6-[4-[2-[(2S)-1-(3-methyl-2-phenylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

phenyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[11-methyl-6-[4-[2-[(2S)-1-(3-methyl-2-phenylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 935.19 g/mol, XLogP of 11.69, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[11-methyl-6-[4-[2-[(2S)-1-(3-methyl-2-phenylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 90053688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).