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

C55H66F4N10O8 — CID 126658132

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

methyl N-[(1S)-2-[(2S)-2-[6-[(2R,5R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-5-[6-fluoro-2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 126658132) has the molecular formula C55H66F4N10O8 and a molecular weight of 1071.19 g/mol. Its IUPAC name is methyl N-[(1S)-2-[(2S)-2-[6-[(2R,5R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-5-[6-fluoro-2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-2-[(2S)-2-[6-[(2R,5R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-5-[6-fluoro-2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• PubChem CID: 126658132
• Molecular Formula: C55H66F4N10O8
• Molecular Weight: 1071.19 g/mol
• Exact Mass: 1070.50
• IUPAC Name: methyl N-[(1S)-2-[(2S)-2-[6-[(2R,5R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-5-[6-fluoro-2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCC[C@H]1c1nc2cc(F)c([C@H]3CC[C@H](c4cc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C6CCOCC6)nc5cc4F)N3c3cc(F)c(N4CCCCC4)c(F)c3)cc2[nH]1)C1CCOCC1
• InChI: InChI=1S/C55H66F4N10O8/c1-74-54(72)64-47(30-12-20-76-21-13-30)52(70)67-18-6-8-45(67)50-60-39-26-33(35(56)28-41(39)62-50)43-10-11-44(69(43)32-24-37(58)49(38(59)25-32)66-16-4-3-5-17-66)34-27-40-42(29-36(34)57)63-51(61-40)46-9-7-19-68(46)53(71)48(65-55(73)75-2)31-14-22-77-23-15-31/h24-31,43-48H,3-23H2,1-2H3,(H,60,62)(H,61,63)(H,64,72)(H,65,73)/t43-,44-,45+,46+,47+,48?/m1/s1
• InChIKey: AZRSXQWREOEBGF-PLFKTPQBSA-N
• XLogP: 8.70
• TPSA: 199.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1071.19
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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-[(1S)-2-[(2S)-2-[6-[(2R,5R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-5-[6-fluoro-2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[(1S)-2-[(2S)-2-[6-[(2R,5R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-5-[6-fluoro-2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 126658132) is methyl N-[(1S)-2-[(2S)-2-[6-[(2R,5R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-5-[6-fluoro-2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

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

The canonical SMILES for methyl N-[(1S)-2-[(2S)-2-[6-[(2R,5R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-5-[6-fluoro-2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is COC(=O)NC(C(=O)N1CCC[C@H]1c1nc2cc(F)c([C@H]3CC[C@H](c4cc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C6CCOCC6)nc5cc4F)N3c3cc(F)c(N4CCCCC4)c(F)c3)cc2[nH]1)C1CCOCC1.

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

The InChIKey is AZRSXQWREOEBGF-PLFKTPQBSA-N. The full InChI is InChI=1S/C55H66F4N10O8/c1-74-54(72)64-47(30-12-20-76-21-13-30)52(70)67-18-6-8-45(67)50-60-39-26-33(35(56)28-41(39)62-50)43-10-11-44(69(43)32-24-37(58)49(38(59)25-32)66-16-4-3-5-17-66)34-27-40-42(29-36(34)57)63-51(61-40)46-9-7-19-68(46)53(71)48(65-55(73)75-2)31-14-22-77-23-15-31/h24-31,43-48H,3-23H2,1-2H3,(H,60,62)(H,61,63)(H,64,72)(H,65,73)/t43-,44-,45+,46+,47+,48?/m1/s1.

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

methyl N-[(1S)-2-[(2S)-2-[6-[(2R,5R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-5-[6-fluoro-2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 1071.19 g/mol, XLogP of 8.70, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-2-[(2S)-2-[6-[(2R,5R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-5-[6-fluoro-2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 126658132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).