methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[4-[4-(trifluoromethyl)phenyl]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

C58H67F5N10O6 — CID 58403889

IUPACmethyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[4-[4-(trifluoromethyl)phenyl]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(C(F)(F)F)cc5)CC4)c(F)c3)cc2[nH]1)C(C)C
InChIInChI=1S/C58H67F5N10O6/c1-31(2)49(68-56(76)78-5)54(74)71-23-7-9-47(71)52-64-41-17-13-35(27-43(41)66-52)45-19-20-46(36-14-18-42-44(28-36)67-53(65-42)48-10-8-24-72(48)55(75)50(32(3)4)69-57(77)79-6)73(45)38-29-39(59)51(40(60)30-38)70-25-21-34(22-26-70)33-11-15-37(16-12-33)58(61,62)63/h11-18,27-32,34,45-50H,7-10,19-26H2,1-6H3,(H,64,66)(H,65,67)(H,68,76)(H,69,77)/t45-,46-,47+,48+,49+,50+/m1/s1
InChIKeyYOGMJDFYFYPCJB-JIJYKOJWSA-N
MW1095.23 g/mol
LogP11.29
Rot. Bonds13

About methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[4-[4-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]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 58403889) has the molecular formula C58H67F5N10O6 and a molecular weight of 1095.23 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[4-[4-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]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 CID58403889
Molecular FormulaC58H67F5N10O6
Molecular Weight1095.23 g/mol
Exact Mass1094.52
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[4-[4-(trifluoromethyl)phenyl]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(C(F)(F)F)cc5)CC4)c(F)c3)cc2[nH]1)C(C)C
InChIInChI=1S/C58H67F5N10O6/c1-31(2)49(68-56(76)78-5)54(74)71-23-7-9-47(71)52-64-41-17-13-35(27-43(41)66-52)45-19-20-46(36-14-18-42-44(28-36)67-53(65-42)48-10-8-24-72(48)55(75)50(32(3)4)69-57(77)79-6)73(45)38-29-39(59)51(40(60)30-38)70-25-21-34(22-26-70)33-11-15-37(16-12-33)58(61,62)63/h11-18,27-32,34,45-50H,7-10,19-26H2,1-6H3,(H,64,66)(H,65,67)(H,68,76)(H,69,77)/t45-,46-,47+,48+,49+,50+/m1/s1
InChIKeyYOGMJDFYFYPCJB-JIJYKOJWSA-N
XLogP11.29
TPSA181.12 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001095.23
LogP ≤ 511.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]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 58403889) is methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[4-[4-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]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(C(F)(F)F)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-(trifluoromethyl)phenyl]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 YOGMJDFYFYPCJB-JIJYKOJWSA-N. The full InChI is InChI=1S/C58H67F5N10O6/c1-31(2)49(68-56(76)78-5)54(74)71-23-7-9-47(71)52-64-41-17-13-35(27-43(41)66-52)45-19-20-46(36-14-18-42-44(28-36)67-53(65-42)48-10-8-24-72(48)55(75)50(32(3)4)69-57(77)79-6)73(45)38-29-39(59)51(40(60)30-38)70-25-21-34(22-26-70)33-11-15-37(16-12-33)58(61,62)63/h11-18,27-32,34,45-50H,7-10,19-26H2,1-6H3,(H,64,66)(H,65,67)(H,68,76)(H,69,77)/t45-,46-,47+,48+,49+,50+/m1/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[4-[4-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]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 1095.23 g/mol, XLogP of 11.29, 13 rotatable bonds, 4 hydrogen bond donors, and 10 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-(trifluoromethyl)phenyl]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 58403889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).