methyl N-[1-[(2S,4S)-2-[6-[(2R,5R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-5-[2-[(2S,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C51H62F4N10O6 — CID 126658267

About methyl N-[1-[(2S,4S)-2-[6-[(2R,5R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-5-[2-[(2S,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[(2S,4S)-2-[6-[(2R,5R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-5-[2-[(2S,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 126658267) has the molecular formula C51H62F4N10O6 and a molecular weight of 987.11 g/mol. Its IUPAC name is methyl N-[1-[(2S,4S)-2-[6-[(2R,5R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-5-[2-[(2S,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[(2S,4S)-2-[6-[(2R,5R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-5-[2-[(2S,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 126658267
• Molecular Formula: C51H62F4N10O6
• Molecular Weight: 987.11 g/mol
• Exact Mass: 986.48
• IUPAC Name: methyl N-[1-[(2S,4S)-2-[6-[(2R,5R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-5-[2-[(2S,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1C[C@@H](F)C[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6C[C@H](F)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3cc(F)c(N4CCCCC4)c(F)c3)cc2[nH]1)C(C)C
• InChI: InChI=1S/C51H62F4N10O6/c1-26(2)43(60-50(68)70-5)48(66)63-24-30(52)20-41(63)46-56-35-12-10-28(18-37(35)58-46)39-14-15-40(65(39)32-22-33(54)45(34(55)23-32)62-16-8-7-9-17-62)29-11-13-36-38(19-29)59-47(57-36)42-21-31(53)25-64(42)49(67)44(27(3)4)61-51(69)71-6/h10-13,18-19,22-23,26-27,30-31,39-44H,7-9,14-17,20-21,24-25H2,1-6H3,(H,56,58)(H,57,59)(H,60,68)(H,61,69)/t30-,31-,39+,40+,41-,42-,43-,44?/m0/s1
• InChIKey: LMYISJBALPJVJQ-TZGXMBCUSA-N
• XLogP: 8.77
• TPSA: 181.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	987.11
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[(2S,4S)-2-[6-[(2R,5R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-5-[2-[(2S,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[(2S,4S)-2-[6-[(2R,5R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-5-[2-[(2S,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 126658267) is methyl N-[1-[(2S,4S)-2-[6-[(2R,5R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-5-[2-[(2S,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[(2S,4S)-2-[6-[(2R,5R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-5-[2-[(2S,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[(2S,4S)-2-[6-[(2R,5R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-5-[2-[(2S,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1C[C@@H](F)C[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6C[C@H](F)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3cc(F)c(N4CCCCC4)c(F)c3)cc2[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[(2S,4S)-2-[6-[(2R,5R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-5-[2-[(2S,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is LMYISJBALPJVJQ-TZGXMBCUSA-N. The full InChI is InChI=1S/C51H62F4N10O6/c1-26(2)43(60-50(68)70-5)48(66)63-24-30(52)20-41(63)46-56-35-12-10-28(18-37(35)58-46)39-14-15-40(65(39)32-22-33(54)45(34(55)23-32)62-16-8-7-9-17-62)29-11-13-36-38(19-29)59-47(57-36)42-21-31(53)25-64(42)49(67)44(27(3)4)61-51(69)71-6/h10-13,18-19,22-23,26-27,30-31,39-44H,7-9,14-17,20-21,24-25H2,1-6H3,(H,56,58)(H,57,59)(H,60,68)(H,61,69)/t30-,31-,39+,40+,41-,42-,43-,44?/m0/s1.

What are the key properties of methyl N-[1-[(2S,4S)-2-[6-[(2R,5R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-5-[2-[(2S,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[(2S,4S)-2-[6-[(2R,5R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-5-[2-[(2S,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 987.11 g/mol, XLogP of 8.77, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[(2S,4S)-2-[6-[(2R,5R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-5-[2-[(2S,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 126658267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).