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

C42H50N8O8 — CID 67312665

IUPACmethyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[6-[4-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6C[C@@H](O)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)cc3)cc2[nH]1)C(C)C
InChIInChI=1S/C42H50N8O8/c1-21(2)35(47-41(55)57-5)39(53)49-19-27(51)17-33(49)37-43-29-13-11-25(15-31(29)45-37)23-7-9-24(10-8-23)26-12-14-30-32(16-26)46-38(44-30)34-18-28(52)20-50(34)40(54)36(22(3)4)48-42(56)58-6/h7-16,21-22,27-28,33-36,51-52H,17-20H2,1-6H3,(H,43,45)(H,44,46)(H,47,55)(H,48,56)/t27-,28-,33+,34+,35+,36+/m1/s1
InChIKeyOAFWGNRJKQOTQZ-JORZLXMFSA-N
MW794.91 g/mol
LogP4.80
Rot. Bonds10

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

methyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[6-[4-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 67312665) has the molecular formula C42H50N8O8 and a molecular weight of 794.91 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[6-[4-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[6-[4-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID67312665
Molecular FormulaC42H50N8O8
Molecular Weight794.91 g/mol
Exact Mass794.38
IUPAC Namemethyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[6-[4-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6C[C@@H](O)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)cc3)cc2[nH]1)C(C)C
InChIInChI=1S/C42H50N8O8/c1-21(2)35(47-41(55)57-5)39(53)49-19-27(51)17-33(49)37-43-29-13-11-25(15-31(29)45-37)23-7-9-24(10-8-23)26-12-14-30-32(16-26)46-38(44-30)34-18-28(52)20-50(34)40(54)36(22(3)4)48-42(56)58-6/h7-16,21-22,27-28,33-36,51-52H,17-20H2,1-6H3,(H,43,45)(H,44,46)(H,47,55)(H,48,56)/t27-,28-,33+,34+,35+,36+/m1/s1
InChIKeyOAFWGNRJKQOTQZ-JORZLXMFSA-N
XLogP4.80
TPSA215.10 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.91
LogP ≤ 54.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze methyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[6-[4-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-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,4R)-4-hydroxy-2-[6-[4-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[6-[4-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 67312665) is methyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[6-[4-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-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,4R)-4-hydroxy-2-[6-[4-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[6-[4-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6C[C@@H](O)CN6C(=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,4R)-4-hydroxy-2-[6-[4-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is OAFWGNRJKQOTQZ-JORZLXMFSA-N. The full InChI is InChI=1S/C42H50N8O8/c1-21(2)35(47-41(55)57-5)39(53)49-19-27(51)17-33(49)37-43-29-13-11-25(15-31(29)45-37)23-7-9-24(10-8-23)26-12-14-30-32(16-26)46-38(44-30)34-18-28(52)20-50(34)40(54)36(22(3)4)48-42(56)58-6/h7-16,21-22,27-28,33-36,51-52H,17-20H2,1-6H3,(H,43,45)(H,44,46)(H,47,55)(H,48,56)/t27-,28-,33+,34+,35+,36+/m1/s1.
What are the key properties of methyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[6-[4-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[6-[4-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 794.91 g/mol, XLogP of 4.80, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[6-[4-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 67312665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).