methyl N-[(2S)-1-[(2S)-2-[5-[2-fluoro-4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C40H46FN7O4 — CID 67477131

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[2-fluoro-4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6CCCN6C(=O)CC(C)C)nc54)c3)cc2F)[nH]1)C(C)C
InChIInChI=1S/C40H46FN7O4/c1-22(2)18-34(49)47-16-6-9-33(47)38-43-30-15-12-26-19-24(10-13-27(26)36(30)45-38)25-11-14-28(29(41)20-25)31-21-42-37(44-31)32-8-7-17-48(32)39(50)35(23(3)4)46-40(51)52-5/h10-15,19-23,32-33,35H,6-9,16-18H2,1-5H3,(H,42,44)(H,43,45)(H,46,51)/t32-,33-,35-/m0/s1
InChIKeyBPDNFZUVFOWQDL-BVPJJHLOSA-N
MW707.85 g/mol
LogP7.67
Rot. Bonds9

About methyl N-[(2S)-1-[(2S)-2-[5-[2-fluoro-4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[2-fluoro-4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 67477131) has the molecular formula C40H46FN7O4 and a molecular weight of 707.85 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[2-fluoro-4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[5-[2-fluoro-4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID67477131
Molecular FormulaC40H46FN7O4
Molecular Weight707.85 g/mol
Exact Mass707.36
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[2-fluoro-4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6CCCN6C(=O)CC(C)C)nc54)c3)cc2F)[nH]1)C(C)C
InChIInChI=1S/C40H46FN7O4/c1-22(2)18-34(49)47-16-6-9-33(47)38-43-30-15-12-26-19-24(10-13-27(26)36(30)45-38)25-11-14-28(29(41)20-25)31-21-42-37(44-31)32-8-7-17-48(32)39(50)35(23(3)4)46-40(51)52-5/h10-15,19-23,32-33,35H,6-9,16-18H2,1-5H3,(H,42,44)(H,43,45)(H,46,51)/t32-,33-,35-/m0/s1
InChIKeyBPDNFZUVFOWQDL-BVPJJHLOSA-N
XLogP7.67
TPSA136.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.85
LogP ≤ 57.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl N-[(2S)-1-[(2S)-2-[5-[2-fluoro-4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-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-[2-fluoro-4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[2-fluoro-4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 67477131) is methyl N-[(2S)-1-[(2S)-2-[5-[2-fluoro-4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-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-[2-fluoro-4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[2-fluoro-4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6CCCN6C(=O)CC(C)C)nc54)c3)cc2F)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[2-fluoro-4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is BPDNFZUVFOWQDL-BVPJJHLOSA-N. The full InChI is InChI=1S/C40H46FN7O4/c1-22(2)18-34(49)47-16-6-9-33(47)38-43-30-15-12-26-19-24(10-13-27(26)36(30)45-38)25-11-14-28(29(41)20-25)31-21-42-37(44-31)32-8-7-17-48(32)39(50)35(23(3)4)46-40(51)52-5/h10-15,19-23,32-33,35H,6-9,16-18H2,1-5H3,(H,42,44)(H,43,45)(H,46,51)/t32-,33-,35-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[2-fluoro-4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[5-[2-fluoro-4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 707.85 g/mol, XLogP of 7.67, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[5-[2-fluoro-4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 67477131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).