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

C56H66F4N10O6S — CID 58032043

IUPACmethyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(5-methylthiophen-2-yl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](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)C(C)C)nc5cc4F)N3c3cc(F)c(N4CCC(c5ccc(C)s5)CC4)c(F)c3)cc2[nH]1)C(C)C
InChIInChI=1S/C56H66F4N10O6S/c1-28(2)48(65-55(73)75-6)53(71)68-18-8-10-45(68)51-61-39-24-33(35(57)26-41(39)63-51)43-13-14-44(70(43)32-22-37(59)50(38(60)23-32)67-20-16-31(17-21-67)47-15-12-30(5)77-47)34-25-40-42(27-36(34)58)64-52(62-40)46-11-9-19-69(46)54(72)49(29(3)4)66-56(74)76-7/h12,15,22-29,31,43-46,48-49H,8-11,13-14,16-21H2,1-7H3,(H,61,63)(H,62,64)(H,65,73)(H,66,74)/t43-,44-,45+,46+,48+,49+/m1/s1
InChIKeyUZGVWHACRIIEPT-FSNLARNVSA-N
MW1083.27 g/mol
LogP10.92
Rot. Bonds13

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

methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(5-methylthiophen-2-yl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58032043) has the molecular formula C56H66F4N10O6S and a molecular weight of 1083.27 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(5-methylthiophen-2-yl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(5-methylthiophen-2-yl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID58032043
Molecular FormulaC56H66F4N10O6S
Molecular Weight1083.27 g/mol
Exact Mass1082.48
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(5-methylthiophen-2-yl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](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)C(C)C)nc5cc4F)N3c3cc(F)c(N4CCC(c5ccc(C)s5)CC4)c(F)c3)cc2[nH]1)C(C)C
InChIInChI=1S/C56H66F4N10O6S/c1-28(2)48(65-55(73)75-6)53(71)68-18-8-10-45(68)51-61-39-24-33(35(57)26-41(39)63-51)43-13-14-44(70(43)32-22-37(59)50(38(60)23-32)67-20-16-31(17-21-67)47-15-12-30(5)77-47)34-25-40-42(27-36(34)58)64-52(62-40)46-11-9-19-69(46)54(72)49(29(3)4)66-56(74)76-7/h12,15,22-29,31,43-46,48-49H,8-11,13-14,16-21H2,1-7H3,(H,61,63)(H,62,64)(H,65,73)(H,66,74)/t43-,44-,45+,46+,48+,49+/m1/s1
InChIKeyUZGVWHACRIIEPT-FSNLARNVSA-N
XLogP10.92
TPSA181.12 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001083.27
LogP ≤ 510.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(5-methylthiophen-2-yl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-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-[3,5-difluoro-4-[4-(5-methylthiophen-2-yl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58032043) is methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(5-methylthiophen-2-yl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-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-[3,5-difluoro-4-[4-(5-methylthiophen-2-yl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-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-[3,5-difluoro-4-[4-(5-methylthiophen-2-yl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-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]1c1nc2cc(F)c([C@H]3CC[C@H](c4cc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5cc4F)N3c3cc(F)c(N4CCC(c5ccc(C)s5)CC4)c(F)c3)cc2[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(5-methylthiophen-2-yl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is UZGVWHACRIIEPT-FSNLARNVSA-N. The full InChI is InChI=1S/C56H66F4N10O6S/c1-28(2)48(65-55(73)75-6)53(71)68-18-8-10-45(68)51-61-39-24-33(35(57)26-41(39)63-51)43-13-14-44(70(43)32-22-37(59)50(38(60)23-32)67-20-16-31(17-21-67)47-15-12-30(5)77-47)34-25-40-42(27-36(34)58)64-52(62-40)46-11-9-19-69(46)54(72)49(29(3)4)66-56(74)76-7/h12,15,22-29,31,43-46,48-49H,8-11,13-14,16-21H2,1-7H3,(H,61,63)(H,62,64)(H,65,73)(H,66,74)/t43-,44-,45+,46+,48+,49+/m1/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(5-methylthiophen-2-yl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(5-methylthiophen-2-yl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1083.27 g/mol, XLogP of 10.92, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(5-methylthiophen-2-yl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58032043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).