methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-7-(trifluoromethyl)-3H-benzimidazol-5-yl]phenyl]-4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C44H48F6N8O6 — CID 134155596

IUPACmethyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-7-(trifluoromethyl)-3H-benzimidazol-5-yl]phenyl]-4-(trifluoromethyl)-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(C(F)(F)F)cc(-c3ccc(-c4cc(C(F)(F)F)c5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)cc3)cc2[nH]1)C(C)C
InChIInChI=1S/C44H48F6N8O6/c1-21(2)33(55-41(61)63-5)39(59)57-15-7-9-31(57)37-51-29-19-25(17-27(35(29)53-37)43(45,46)47)23-11-13-24(14-12-23)26-18-28(44(48,49)50)36-30(20-26)52-38(54-36)32-10-8-16-58(32)40(60)34(22(3)4)56-42(62)64-6/h11-14,17-22,31-34H,7-10,15-16H2,1-6H3,(H,51,53)(H,52,54)(H,55,61)(H,56,62)/t31-,32-,33-,34-/m0/s1
InChIKeyIYUJWJCEOUCYRG-CUPIEXAXSA-N
MW898.91 g/mol
LogP8.90
Rot. Bonds10

About methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-7-(trifluoromethyl)-3H-benzimidazol-5-yl]phenyl]-4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-7-(trifluoromethyl)-3H-benzimidazol-5-yl]phenyl]-4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 134155596) has the molecular formula C44H48F6N8O6 and a molecular weight of 898.91 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-7-(trifluoromethyl)-3H-benzimidazol-5-yl]phenyl]-4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-7-(trifluoromethyl)-3H-benzimidazol-5-yl]phenyl]-4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID134155596
Molecular FormulaC44H48F6N8O6
Molecular Weight898.91 g/mol
Exact Mass898.36
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-7-(trifluoromethyl)-3H-benzimidazol-5-yl]phenyl]-4-(trifluoromethyl)-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(C(F)(F)F)cc(-c3ccc(-c4cc(C(F)(F)F)c5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)cc3)cc2[nH]1)C(C)C
InChIInChI=1S/C44H48F6N8O6/c1-21(2)33(55-41(61)63-5)39(59)57-15-7-9-31(57)37-51-29-19-25(17-27(35(29)53-37)43(45,46)47)23-11-13-24(14-12-23)26-18-28(44(48,49)50)36-30(20-26)52-38(54-36)32-10-8-16-58(32)40(60)34(22(3)4)56-42(62)64-6/h11-14,17-22,31-34H,7-10,15-16H2,1-6H3,(H,51,53)(H,52,54)(H,55,61)(H,56,62)/t31-,32-,33-,34-/m0/s1
InChIKeyIYUJWJCEOUCYRG-CUPIEXAXSA-N
XLogP8.90
TPSA174.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500898.91
LogP ≤ 58.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-7-(trifluoromethyl)-3H-benzimidazol-5-yl]phenyl]-4-(trifluoromethyl)-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-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-7-(trifluoromethyl)-3H-benzimidazol-5-yl]phenyl]-4-(trifluoromethyl)-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-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-7-(trifluoromethyl)-3H-benzimidazol-5-yl]phenyl]-4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 134155596) is methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-7-(trifluoromethyl)-3H-benzimidazol-5-yl]phenyl]-4-(trifluoromethyl)-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-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-7-(trifluoromethyl)-3H-benzimidazol-5-yl]phenyl]-4-(trifluoromethyl)-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-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-7-(trifluoromethyl)-3H-benzimidazol-5-yl]phenyl]-4-(trifluoromethyl)-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(C(F)(F)F)cc(-c3ccc(-c4cc(C(F)(F)F)c5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)cc3)cc2[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-7-(trifluoromethyl)-3H-benzimidazol-5-yl]phenyl]-4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is IYUJWJCEOUCYRG-CUPIEXAXSA-N. The full InChI is InChI=1S/C44H48F6N8O6/c1-21(2)33(55-41(61)63-5)39(59)57-15-7-9-31(57)37-51-29-19-25(17-27(35(29)53-37)43(45,46)47)23-11-13-24(14-12-23)26-18-28(44(48,49)50)36-30(20-26)52-38(54-36)32-10-8-16-58(32)40(60)34(22(3)4)56-42(62)64-6/h11-14,17-22,31-34H,7-10,15-16H2,1-6H3,(H,51,53)(H,52,54)(H,55,61)(H,56,62)/t31-,32-,33-,34-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-7-(trifluoromethyl)-3H-benzimidazol-5-yl]phenyl]-4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-7-(trifluoromethyl)-3H-benzimidazol-5-yl]phenyl]-4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 898.91 g/mol, XLogP of 8.90, 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-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-7-(trifluoromethyl)-3H-benzimidazol-5-yl]phenyl]-4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 134155596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).