methyl N-[(2S,3R)-1-[(2S)-2-[5-[(2R,5R)-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[4-fluoro-2-[(2S)-1-[(2R,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-benzimidazol-5-yl]pyrrolidin-2-yl]-4-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate

C57H66F4N10O8 — CID 57334359

About methyl N-[(2S,3R)-1-[(2S)-2-[5-[(2R,5R)-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[4-fluoro-2-[(2S)-1-[(2R,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-benzimidazol-5-yl]pyrrolidin-2-yl]-4-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate

methyl N-[(2S,3R)-1-[(2S)-2-[5-[(2R,5R)-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[4-fluoro-2-[(2S)-1-[(2R,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-benzimidazol-5-yl]pyrrolidin-2-yl]-4-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (PubChem CID 57334359) has the molecular formula C57H66F4N10O8 and a molecular weight of 1095.21 g/mol. Its IUPAC name is methyl N-[(2S,3R)-1-[(2S)-2-[5-[(2R,5R)-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[4-fluoro-2-[(2S)-1-[(2R,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-benzimidazol-5-yl]pyrrolidin-2-yl]-4-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S,3R)-1-[(2S)-2-[5-[(2R,5R)-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[4-fluoro-2-[(2S)-1-[(2R,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-benzimidazol-5-yl]pyrrolidin-2-yl]-4-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
• PubChem CID: 57334359
• Molecular Formula: C57H66F4N10O8
• Molecular Weight: 1095.21 g/mol
• Exact Mass: 1094.50
• IUPAC Name: methyl N-[(2S,3R)-1-[(2S)-2-[5-[(2R,5R)-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[4-fluoro-2-[(2S)-1-[(2R,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-benzimidazol-5-yl]pyrrolidin-2-yl]-4-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(F)c([C@H]3CC[C@H](c4ccc5[nH]c([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)[C@@H](C)OC)nc5c4F)N3c3cc(F)c(N4CCC(c5ccccc5)CC4)c(F)c3)ccc2[nH]1)[C@@H](C)OC
• InChI: InChI=1S/C57H66F4N10O8/c1-30(76-3)47(66-56(74)78-5)54(72)69-24-10-14-43(69)52-62-39-18-16-35(45(60)49(39)64-52)41-20-21-42(71(41)34-28-37(58)51(38(59)29-34)68-26-22-33(23-27-68)32-12-8-7-9-13-32)36-17-19-40-50(46(36)61)65-53(63-40)44-15-11-25-70(44)55(73)48(31(2)77-4)67-57(75)79-6/h7-9,12-13,16-19,28-31,33,41-44,47-48H,10-11,14-15,20-27H2,1-6H3,(H,62,64)(H,63,65)(H,66,74)(H,67,75)/t30-,31-,41-,42-,43+,44+,47-,48+/m1/s1
• InChIKey: JYCSNVQLVNWBQC-RWWXBGFFSA-N
• XLogP: 9.31
• TPSA: 199.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1095.21
LogP ≤ 5	9.31
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-[(2S,3R)-1-[(2S)-2-[5-[(2R,5R)-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[4-fluoro-2-[(2S)-1-[(2R,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-benzimidazol-5-yl]pyrrolidin-2-yl]-4-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S,3R)-1-[(2S)-2-[5-[(2R,5R)-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[4-fluoro-2-[(2S)-1-[(2R,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-benzimidazol-5-yl]pyrrolidin-2-yl]-4-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (CID 57334359) is methyl N-[(2S,3R)-1-[(2S)-2-[5-[(2R,5R)-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[4-fluoro-2-[(2S)-1-[(2R,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-benzimidazol-5-yl]pyrrolidin-2-yl]-4-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S,3R)-1-[(2S)-2-[5-[(2R,5R)-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[4-fluoro-2-[(2S)-1-[(2R,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-benzimidazol-5-yl]pyrrolidin-2-yl]-4-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S,3R)-1-[(2S)-2-[5-[(2R,5R)-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[4-fluoro-2-[(2S)-1-[(2R,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-benzimidazol-5-yl]pyrrolidin-2-yl]-4-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(F)c([C@H]3CC[C@H](c4ccc5[nH]c([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)[C@@H](C)OC)nc5c4F)N3c3cc(F)c(N4CCC(c5ccccc5)CC4)c(F)c3)ccc2[nH]1)[C@@H](C)OC.

What is the InChIKey of methyl N-[(2S,3R)-1-[(2S)-2-[5-[(2R,5R)-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[4-fluoro-2-[(2S)-1-[(2R,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-benzimidazol-5-yl]pyrrolidin-2-yl]-4-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The InChIKey is JYCSNVQLVNWBQC-RWWXBGFFSA-N. The full InChI is InChI=1S/C57H66F4N10O8/c1-30(76-3)47(66-56(74)78-5)54(72)69-24-10-14-43(69)52-62-39-18-16-35(45(60)49(39)64-52)41-20-21-42(71(41)34-28-37(58)51(38(59)29-34)68-26-22-33(23-27-68)32-12-8-7-9-13-32)36-17-19-40-50(46(36)61)65-53(63-40)44-15-11-25-70(44)55(73)48(31(2)77-4)67-57(75)79-6/h7-9,12-13,16-19,28-31,33,41-44,47-48H,10-11,14-15,20-27H2,1-6H3,(H,62,64)(H,63,65)(H,66,74)(H,67,75)/t30-,31-,41-,42-,43+,44+,47-,48+/m1/s1.

What are the key properties of methyl N-[(2S,3R)-1-[(2S)-2-[5-[(2R,5R)-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[4-fluoro-2-[(2S)-1-[(2R,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-benzimidazol-5-yl]pyrrolidin-2-yl]-4-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

methyl N-[(2S,3R)-1-[(2S)-2-[5-[(2R,5R)-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[4-fluoro-2-[(2S)-1-[(2R,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-benzimidazol-5-yl]pyrrolidin-2-yl]-4-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate has a molecular weight of 1095.21 g/mol, XLogP of 9.31, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S,3R)-1-[(2S)-2-[5-[(2R,5R)-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[4-fluoro-2-[(2S)-1-[(2R,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-benzimidazol-5-yl]pyrrolidin-2-yl]-4-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 57334359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).