methyl N-[(2S)-1-[(2S,4R)-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C40H47FN6O4 — CID 58421442

IUPACmethyl N-[(2S)-1-[(2S,4R)-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1C[C@H](F)C[C@H]1c1nc2ccc(C#Cc3ccc(C4=CN=C([C@@H]5CCCN5C(=O)[C@@H](C)C(C)C)C4)cc3)cc2[nH]1)C(C)C
InChIInChI=1S/C40H47FN6O4/c1-23(2)25(5)38(48)46-17-7-8-34(46)33-19-29(21-42-33)28-14-11-26(12-15-28)9-10-27-13-16-31-32(18-27)44-37(43-31)35-20-30(41)22-47(35)39(49)36(24(3)4)45-40(50)51-6/h11-16,18,21,23-25,30,34-36H,7-8,17,19-20,22H2,1-6H3,(H,43,44)(H,45,50)/t25-,30+,34-,35-,36-/m0/s1
InChIKeyJCQMJXCQHOMMHF-PWDKZXBZSA-N
MW694.85 g/mol
LogP6.42
Rot. Bonds8

About methyl N-[(2S)-1-[(2S,4R)-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S,4R)-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58421442) has the molecular formula C40H47FN6O4 and a molecular weight of 694.85 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4R)-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S,4R)-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID58421442
Molecular FormulaC40H47FN6O4
Molecular Weight694.85 g/mol
Exact Mass694.36
IUPAC Namemethyl N-[(2S)-1-[(2S,4R)-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1C[C@H](F)C[C@H]1c1nc2ccc(C#Cc3ccc(C4=CN=C([C@@H]5CCCN5C(=O)[C@@H](C)C(C)C)C4)cc3)cc2[nH]1)C(C)C
InChIInChI=1S/C40H47FN6O4/c1-23(2)25(5)38(48)46-17-7-8-34(46)33-19-29(21-42-33)28-14-11-26(12-15-28)9-10-27-13-16-31-32(18-27)44-37(43-31)35-20-30(41)22-47(35)39(49)36(24(3)4)45-40(50)51-6/h11-16,18,21,23-25,30,34-36H,7-8,17,19-20,22H2,1-6H3,(H,43,44)(H,45,50)/t25-,30+,34-,35-,36-/m0/s1
InChIKeyJCQMJXCQHOMMHF-PWDKZXBZSA-N
XLogP6.42
TPSA119.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.85
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl N-[(2S)-1-[(2S,4R)-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-4-fluoropyrrolidin-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)-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S,4R)-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58421442) is methyl N-[(2S)-1-[(2S,4R)-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S,4R)-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S,4R)-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1C[C@H](F)C[C@H]1c1nc2ccc(C#Cc3ccc(C4=CN=C([C@@H]5CCCN5C(=O)[C@@H](C)C(C)C)C4)cc3)cc2[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S,4R)-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is JCQMJXCQHOMMHF-PWDKZXBZSA-N. The full InChI is InChI=1S/C40H47FN6O4/c1-23(2)25(5)38(48)46-17-7-8-34(46)33-19-29(21-42-33)28-14-11-26(12-15-28)9-10-27-13-16-31-32(18-27)44-37(43-31)35-20-30(41)22-47(35)39(49)36(24(3)4)45-40(50)51-6/h11-16,18,21,23-25,30,34-36H,7-8,17,19-20,22H2,1-6H3,(H,43,44)(H,45,50)/t25-,30+,34-,35-,36-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S,4R)-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S,4R)-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 694.85 g/mol, XLogP of 6.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S,4R)-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58421442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).