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

C58H70F2N10O7 — CID 58031971

IUPACmethyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-methoxyphenyl)piperidin-1-yl]phenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3cc(F)c(N4CCC(c5ccc(OC)cc5)CC4)c(F)c3)cc2[nH]1)C(C)C
InChIInChI=1S/C58H70F2N10O7/c1-32(2)50(65-57(73)76-6)55(71)68-24-8-10-48(68)53-61-42-18-14-36(28-44(42)63-53)46-20-21-47(70(46)38-30-40(59)52(41(60)31-38)67-26-22-35(23-27-67)34-12-16-39(75-5)17-13-34)37-15-19-43-45(29-37)64-54(62-43)49-11-9-25-69(49)56(72)51(33(3)4)66-58(74)77-7/h12-19,28-33,35,46-51H,8-11,20-27H2,1-7H3,(H,61,63)(H,62,64)(H,65,73)(H,66,74)/t46-,47-,48+,49+,50+,51+/m1/s1
InChIKeyLGFYRFDQGOKYED-KQTWMWABSA-N
MW1057.26 g/mol
LogP10.28
Rot. Bonds14

About methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-methoxyphenyl)piperidin-1-yl]phenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-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-(4-methoxyphenyl)piperidin-1-yl]phenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58031971) has the molecular formula C58H70F2N10O7 and a molecular weight of 1057.26 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-methoxyphenyl)piperidin-1-yl]phenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-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-(4-methoxyphenyl)piperidin-1-yl]phenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID58031971
Molecular FormulaC58H70F2N10O7
Molecular Weight1057.26 g/mol
Exact Mass1056.54
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-methoxyphenyl)piperidin-1-yl]phenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3cc(F)c(N4CCC(c5ccc(OC)cc5)CC4)c(F)c3)cc2[nH]1)C(C)C
InChIInChI=1S/C58H70F2N10O7/c1-32(2)50(65-57(73)76-6)55(71)68-24-8-10-48(68)53-61-42-18-14-36(28-44(42)63-53)46-20-21-47(70(46)38-30-40(59)52(41(60)31-38)67-26-22-35(23-27-67)34-12-16-39(75-5)17-13-34)37-15-19-43-45(29-37)64-54(62-43)49-11-9-25-69(49)56(72)51(33(3)4)66-58(74)77-7/h12-19,28-33,35,46-51H,8-11,20-27H2,1-7H3,(H,61,63)(H,62,64)(H,65,73)(H,66,74)/t46-,47-,48+,49+,50+,51+/m1/s1
InChIKeyLGFYRFDQGOKYED-KQTWMWABSA-N
XLogP10.28
TPSA190.35 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001057.26
LogP ≤ 510.28
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-(4-methoxyphenyl)piperidin-1-yl]phenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-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-(4-methoxyphenyl)piperidin-1-yl]phenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-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-(4-methoxyphenyl)piperidin-1-yl]phenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58031971) is methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-methoxyphenyl)piperidin-1-yl]phenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-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-(4-methoxyphenyl)piperidin-1-yl]phenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-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-(4-methoxyphenyl)piperidin-1-yl]phenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-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]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3cc(F)c(N4CCC(c5ccc(OC)cc5)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-(4-methoxyphenyl)piperidin-1-yl]phenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is LGFYRFDQGOKYED-KQTWMWABSA-N. The full InChI is InChI=1S/C58H70F2N10O7/c1-32(2)50(65-57(73)76-6)55(71)68-24-8-10-48(68)53-61-42-18-14-36(28-44(42)63-53)46-20-21-47(70(46)38-30-40(59)52(41(60)31-38)67-26-22-35(23-27-67)34-12-16-39(75-5)17-13-34)37-15-19-43-45(29-37)64-54(62-43)49-11-9-25-69(49)56(72)51(33(3)4)66-58(74)77-7/h12-19,28-33,35,46-51H,8-11,20-27H2,1-7H3,(H,61,63)(H,62,64)(H,65,73)(H,66,74)/t46-,47-,48+,49+,50+,51+/m1/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-methoxyphenyl)piperidin-1-yl]phenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-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-(4-methoxyphenyl)piperidin-1-yl]phenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1057.26 g/mol, XLogP of 10.28, 14 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-(4-methoxyphenyl)piperidin-1-yl]phenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58031971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).