N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-5-fluoro-4-methyl-3-(oxan-2-yl)-2-oxobenzimidazole-1-carboxamide

C20H27FN4O4 — CID 90693255

IUPACN-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-5-fluoro-4-methyl-3-(oxan-2-yl)-2-oxobenzimidazole-1-carboxamide
SMILESCc1c(F)ccc2c1n(C1CCCCO1)c(=O)n2C(=O)N[C@H](C(N)=O)C(C)(C)C
InChIInChI=1S/C20H27FN4O4/c1-11-12(21)8-9-13-15(11)25(14-7-5-6-10-29-14)19(28)24(13)18(27)23-16(17(22)26)20(2,3)4/h8-9,14,16H,5-7,10H2,1-4H3,(H2,22,26)(H,23,27)/t14?,16-/m1/s1
InChIKeyVVKNEUHKQYSOPL-BZSJEYESSA-N
MW406.46 g/mol
LogP2.41
Rot. Bonds3

About N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-5-fluoro-4-methyl-3-(oxan-2-yl)-2-oxobenzimidazole-1-carboxamide

N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-5-fluoro-4-methyl-3-(oxan-2-yl)-2-oxobenzimidazole-1-carboxamide (PubChem CID 90693255) has the molecular formula C20H27FN4O4 and a molecular weight of 406.46 g/mol. Its IUPAC name is N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-5-fluoro-4-methyl-3-(oxan-2-yl)-2-oxobenzimidazole-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-5-fluoro-4-methyl-3-(oxan-2-yl)-2-oxobenzimidazole-1-carboxamide
PubChem CID90693255
Molecular FormulaC20H27FN4O4
Molecular Weight406.46 g/mol
Exact Mass406.20
IUPAC NameN-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-5-fluoro-4-methyl-3-(oxan-2-yl)-2-oxobenzimidazole-1-carboxamide
SMILESCc1c(F)ccc2c1n(C1CCCCO1)c(=O)n2C(=O)N[C@H](C(N)=O)C(C)(C)C
InChIInChI=1S/C20H27FN4O4/c1-11-12(21)8-9-13-15(11)25(14-7-5-6-10-29-14)19(28)24(13)18(27)23-16(17(22)26)20(2,3)4/h8-9,14,16H,5-7,10H2,1-4H3,(H2,22,26)(H,23,27)/t14?,16-/m1/s1
InChIKeyVVKNEUHKQYSOPL-BZSJEYESSA-N
XLogP2.41
TPSA108.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-5-fluoro-4-methyl-3-(oxan-2-yl)-2-oxobenzimidazole-1-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-5-fluoro-4-methyl-3-(oxan-2-yl)-2-oxobenzimidazole-1-carboxamide (CID 90693255) is N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-5-fluoro-4-methyl-3-(oxan-2-yl)-2-oxobenzimidazole-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-5-fluoro-4-methyl-3-(oxan-2-yl)-2-oxobenzimidazole-1-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-5-fluoro-4-methyl-3-(oxan-2-yl)-2-oxobenzimidazole-1-carboxamide is Cc1c(F)ccc2c1n(C1CCCCO1)c(=O)n2C(=O)N[C@H](C(N)=O)C(C)(C)C.
What is the InChIKey of N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-5-fluoro-4-methyl-3-(oxan-2-yl)-2-oxobenzimidazole-1-carboxamide?
The InChIKey is VVKNEUHKQYSOPL-BZSJEYESSA-N. The full InChI is InChI=1S/C20H27FN4O4/c1-11-12(21)8-9-13-15(11)25(14-7-5-6-10-29-14)19(28)24(13)18(27)23-16(17(22)26)20(2,3)4/h8-9,14,16H,5-7,10H2,1-4H3,(H2,22,26)(H,23,27)/t14?,16-/m1/s1.
What are the key properties of N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-5-fluoro-4-methyl-3-(oxan-2-yl)-2-oxobenzimidazole-1-carboxamide?
N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-5-fluoro-4-methyl-3-(oxan-2-yl)-2-oxobenzimidazole-1-carboxamide has a molecular weight of 406.46 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-5-fluoro-4-methyl-3-(oxan-2-yl)-2-oxobenzimidazole-1-carboxamide is sourced from PubChem (CID 90693255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).