methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butyl-2,6-dimethylphenyl)-5-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C51H67N9O6 — CID 87945169

About methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butyl-2,6-dimethylphenyl)-5-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butyl-2,6-dimethylphenyl)-5-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 87945169) has the molecular formula C51H67N9O6 and a molecular weight of 902.15 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butyl-2,6-dimethylphenyl)-5-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butyl-2,6-dimethylphenyl)-5-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 87945169
• Molecular Formula: C51H67N9O6
• Molecular Weight: 902.15 g/mol
• Exact Mass: 901.52
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butyl-2,6-dimethylphenyl)-5-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](OC(N)=O)C(C)C)[nH]c5c4)N3c3c(C)cc(C(C)(C)C)cc3C)cc2[nH]1)C(C)C
• InChI: InChI=1S/C51H67N9O6/c1-27(2)42(57-50(64)65-10)47(61)58-21-11-13-40(58)45-53-34-17-15-31(25-36(34)55-45)38-19-20-39(60(38)43-29(5)23-33(24-30(43)6)51(7,8)9)32-16-18-35-37(26-32)56-46(54-35)41-14-12-22-59(41)48(62)44(28(3)4)66-49(52)63/h15-18,23-28,38-42,44H,11-14,19-22H2,1-10H3,(H2,52,63)(H,53,55)(H,54,56)(H,57,64)/t38-,39-,40+,41+,42+,44+/m1/s1
• InChIKey: BGZRZHYVWUFDIP-XYXMTJHCSA-N
• XLogP: 9.26
• TPSA: 191.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	902.15
LogP ≤ 5	9.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butyl-2,6-dimethylphenyl)-5-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butyl-2,6-dimethylphenyl)-5-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 87945169) is methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butyl-2,6-dimethylphenyl)-5-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butyl-2,6-dimethylphenyl)-5-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butyl-2,6-dimethylphenyl)-5-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](OC(N)=O)C(C)C)[nH]c5c4)N3c3c(C)cc(C(C)(C)C)cc3C)cc2[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butyl-2,6-dimethylphenyl)-5-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is BGZRZHYVWUFDIP-XYXMTJHCSA-N. The full InChI is InChI=1S/C51H67N9O6/c1-27(2)42(57-50(64)65-10)47(61)58-21-11-13-40(58)45-53-34-17-15-31(25-36(34)55-45)38-19-20-39(60(38)43-29(5)23-33(24-30(43)6)51(7,8)9)32-16-18-35-37(26-32)56-46(54-35)41-14-12-22-59(41)48(62)44(28(3)4)66-49(52)63/h15-18,23-28,38-42,44H,11-14,19-22H2,1-10H3,(H2,52,63)(H,53,55)(H,54,56)(H,57,64)/t38-,39-,40+,41+,42+,44+/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butyl-2,6-dimethylphenyl)-5-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butyl-2,6-dimethylphenyl)-5-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 902.15 g/mol, XLogP of 9.26, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butyl-2,6-dimethylphenyl)-5-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 87945169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).