methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C47H56F3N9O6 — CID 67240641

IUPACmethyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCC(C)[C@H](OC(N)=O)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)N3c3ccc(C(F)(F)F)cc3)cc2[nH]1
InChIInChI=1S/C47H56F3N9O6/c1-6-26(4)40(65-45(51)62)44(61)58-22-8-10-38(58)42-53-32-18-12-28(24-34(32)55-42)36-20-19-35(59(36)30-15-13-29(14-16-30)47(48,49)50)27-11-17-31-33(23-27)54-41(52-31)37-9-7-21-57(37)43(60)39(25(2)3)56-46(63)64-5/h11-18,23-26,35-40H,6-10,19-22H2,1-5H3,(H2,51,62)(H,52,54)(H,53,55)(H,56,63)/t26?,35-,36-,37+,38+,39+,40+/m1/s1
InChIKeyBYXWRWLMZYWXBW-YFUSBZPTSA-N
MW900.02 g/mol
LogP8.76
Rot. Bonds12

About methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(trifluoromethyl)phenyl]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)-5-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 67240641) has the molecular formula C47H56F3N9O6 and a molecular weight of 900.02 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(trifluoromethyl)phenyl]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)-5-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID67240641
Molecular FormulaC47H56F3N9O6
Molecular Weight900.02 g/mol
Exact Mass899.43
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCC(C)[C@H](OC(N)=O)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)N3c3ccc(C(F)(F)F)cc3)cc2[nH]1
InChIInChI=1S/C47H56F3N9O6/c1-6-26(4)40(65-45(51)62)44(61)58-22-8-10-38(58)42-53-32-18-12-28(24-34(32)55-42)36-20-19-35(59(36)30-15-13-29(14-16-30)47(48,49)50)27-11-17-31-33(23-27)54-41(52-31)37-9-7-21-57(37)43(60)39(25(2)3)56-46(63)64-5/h11-18,23-26,35-40H,6-10,19-22H2,1-5H3,(H2,51,62)(H,52,54)(H,53,55)(H,56,63)/t26?,35-,36-,37+,38+,39+,40+/m1/s1
InChIKeyBYXWRWLMZYWXBW-YFUSBZPTSA-N
XLogP8.76
TPSA191.87 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.02
LogP ≤ 58.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(trifluoromethyl)phenyl]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)-5-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(trifluoromethyl)phenyl]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)-5-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 67240641) is methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(trifluoromethyl)phenyl]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)-5-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(trifluoromethyl)phenyl]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)-5-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CCC(C)[C@H](OC(N)=O)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)N3c3ccc(C(F)(F)F)cc3)cc2[nH]1.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is BYXWRWLMZYWXBW-YFUSBZPTSA-N. The full InChI is InChI=1S/C47H56F3N9O6/c1-6-26(4)40(65-45(51)62)44(61)58-22-8-10-38(58)42-53-32-18-12-28(24-34(32)55-42)36-20-19-35(59(36)30-15-13-29(14-16-30)47(48,49)50)27-11-17-31-33(23-27)54-41(52-31)37-9-7-21-57(37)43(60)39(25(2)3)56-46(63)64-5/h11-18,23-26,35-40H,6-10,19-22H2,1-5H3,(H2,51,62)(H,52,54)(H,53,55)(H,56,63)/t26?,35-,36-,37+,38+,39+,40+/m1/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(trifluoromethyl)phenyl]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)-5-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 900.02 g/mol, XLogP of 8.76, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-methylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 67240641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).