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

C42H46F4N8O6 — CID 58031986

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[4-[4,6-difluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-benzimidazol-5-yl]phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(F)c(-c3ccc(-c4c(F)cc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5c4F)cc3)c(F)cc2[nH]1)C(C)C
InChIInChI=1S/C42H46F4N8O6/c1-19(2)33(51-41(57)59-5)39(55)53-15-7-9-27(53)37-47-25-17-23(43)29(31(45)35(25)49-37)21-11-13-22(14-12-21)30-24(44)18-26-36(32(30)46)50-38(48-26)28-10-8-16-54(28)40(56)34(20(3)4)52-42(58)60-6/h11-14,17-20,27-28,33-34H,7-10,15-16H2,1-6H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58)/t27-,28-,33-,34-/m0/s1
InChIKeyVIPRQZSUIMJNLE-XKJABPBFSA-N
MW834.87 g/mol
LogP7.42
Rot. Bonds10

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

methyl N-[(2S)-1-[(2S)-2-[5-[4-[4,6-difluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-benzimidazol-5-yl]phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58031986) has the molecular formula C42H46F4N8O6 and a molecular weight of 834.87 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4,6-difluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-benzimidazol-5-yl]phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[5-[4-[4,6-difluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-benzimidazol-5-yl]phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID58031986
Molecular FormulaC42H46F4N8O6
Molecular Weight834.87 g/mol
Exact Mass834.35
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[4-[4,6-difluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-benzimidazol-5-yl]phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(F)c(-c3ccc(-c4c(F)cc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5c4F)cc3)c(F)cc2[nH]1)C(C)C
InChIInChI=1S/C42H46F4N8O6/c1-19(2)33(51-41(57)59-5)39(55)53-15-7-9-27(53)37-47-25-17-23(43)29(31(45)35(25)49-37)21-11-13-22(14-12-21)30-24(44)18-26-36(32(30)46)50-38(48-26)28-10-8-16-54(28)40(56)34(20(3)4)52-42(58)60-6/h11-14,17-20,27-28,33-34H,7-10,15-16H2,1-6H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58)/t27-,28-,33-,34-/m0/s1
InChIKeyVIPRQZSUIMJNLE-XKJABPBFSA-N
XLogP7.42
TPSA174.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.87
LogP ≤ 57.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl N-[(2S)-1-[(2S)-2-[5-[4-[4,6-difluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-benzimidazol-5-yl]phenyl]-4,6-difluoro-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-[5-[4-[4,6-difluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-benzimidazol-5-yl]phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4,6-difluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-benzimidazol-5-yl]phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58031986) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4,6-difluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-benzimidazol-5-yl]phenyl]-4,6-difluoro-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-[5-[4-[4,6-difluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-benzimidazol-5-yl]phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4,6-difluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-benzimidazol-5-yl]phenyl]-4,6-difluoro-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]1c1nc2c(F)c(-c3ccc(-c4c(F)cc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5c4F)cc3)c(F)cc2[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4,6-difluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-benzimidazol-5-yl]phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is VIPRQZSUIMJNLE-XKJABPBFSA-N. The full InChI is InChI=1S/C42H46F4N8O6/c1-19(2)33(51-41(57)59-5)39(55)53-15-7-9-27(53)37-47-25-17-23(43)29(31(45)35(25)49-37)21-11-13-22(14-12-21)30-24(44)18-26-36(32(30)46)50-38(48-26)28-10-8-16-54(28)40(56)34(20(3)4)52-42(58)60-6/h11-14,17-20,27-28,33-34H,7-10,15-16H2,1-6H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58)/t27-,28-,33-,34-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4,6-difluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-benzimidazol-5-yl]phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4,6-difluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-benzimidazol-5-yl]phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 834.87 g/mol, XLogP of 7.42, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4,6-difluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-benzimidazol-5-yl]phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58031986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).