Methyl N-[1-[[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(5-methylthiophen-2-yl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C₅₃H₆₂F₄N₁₀O₆S — CID 129198466

About Methyl N-[1-[[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(5-methylthiophen-2-yl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate

Methyl N-[1-[[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(5-methylthiophen-2-yl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 129198466) has the molecular formula C₅₃H₆₂F₄N₁₀O₆S and a molecular weight of 1043.20 g/mol. Its IUPAC name is methyl N-[1-[[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(5-methylthiophen-2-yl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: Methyl N-[1-[[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(5-methylthiophen-2-yl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 129198466
• Molecular Formula: C₅₃H₆₂F₄N₁₀O₆S
• Molecular Weight: 1043.20 g/mol
• Exact Mass: 1042.45
• IUPAC Name: methyl N-[1-[[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(5-methylthiophen-2-yl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CCCN(Cc1nc2cc(F)c([C@H]3CC[C@H](c4cc5[nH]c([C@@H]6CCCN6C(=O)CNC(=O)OC)nc5cc4F)N3c3cc(F)c(N4CCC(c5ccc(C)s5)CC4)c(F)c3)cc2[nH]1)C(=O)C(NC(=O)OC)C(C)C
• InChI: InChI=1S/C53H62F4N10O6S/c1-7-16-65(51(69)48(28(2)3)63-53(71)73-6)27-46-59-38-22-32(34(54)24-40(38)60-46)42-11-12-43(67(42)31-20-36(56)49(37(57)21-31)64-18-14-30(15-19-64)45-13-10-29(4)74-45)33-23-39-41(25-35(33)55)62-50(61-39)44-9-8-17-66(44)47(68)26-58-52(70)72-5/h10,13,20-25,28,30,42-44,48H,7-9,11-12,14-19,26-27H2,1-6H3,(H,58,70)(H,59,60)(H,61,62)(H,63,71)/t42-,43-,44+,48?/m1/s1
• InChIKey: WAVZLKFGACATHQ-UCMVTQOISA-N
• XLogP: 9.97
• TPSA: 181.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1043.20
LogP ≤ 5	9.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-[[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(5-methylthiophen-2-yl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of Methyl N-[1-[[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(5-methylthiophen-2-yl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 129198466) is methyl N-[1-[[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(5-methylthiophen-2-yl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for Methyl N-[1-[[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(5-methylthiophen-2-yl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate is CCCN(Cc1nc2cc(F)c([C@H]3CC[C@H](c4cc5[nH]c([C@@H]6CCCN6C(=O)CNC(=O)OC)nc5cc4F)N3c3cc(F)c(N4CCC(c5ccc(C)s5)CC4)c(F)c3)cc2[nH]1)C(=O)C(NC(=O)OC)C(C)C.

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

The InChIKey is WAVZLKFGACATHQ-UCMVTQOISA-N. The full InChI is InChI=1S/C53H62F4N10O6S/c1-7-16-65(51(69)48(28(2)3)63-53(71)73-6)27-46-59-38-22-32(34(54)24-40(38)60-46)42-11-12-43(67(42)31-20-36(56)49(37(57)21-31)64-18-14-30(15-19-64)45-13-10-29(4)74-45)33-23-39-41(25-35(33)55)62-50(61-39)44-9-8-17-66(44)47(68)26-58-52(70)72-5/h10,13,20-25,28,30,42-44,48H,7-9,11-12,14-19,26-27H2,1-6H3,(H,58,70)(H,59,60)(H,61,62)(H,63,71)/t42-,43-,44+,48?/m1/s1.

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

Methyl N-[1-[[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(5-methylthiophen-2-yl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1043.20 g/mol, XLogP of 9.97, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl N-[1-[[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(5-methylthiophen-2-yl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 129198466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 129198466 — identifiers, structure, computed properties (public domain)

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