N-[(2S)-1-(1H-benzimidazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide

C21H24N4O4 — CID 2126566

IUPACN-[(2S)-1-(1H-benzimidazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2nc3ccccc3[nH]2)C(C)C)c1
InChIInChI=1S/C21H24N4O4/c1-12(2)18(20(27)25-21-22-16-7-5-6-8-17(16)23-21)24-19(26)13-9-14(28-3)11-15(10-13)29-4/h5-12,18H,1-4H3,(H,24,26)(H2,22,23,25,27)/t18-/m0/s1
InChIKeyHJGDTFGCXILSEZ-SFHVURJKSA-N
MW396.45 g/mol
LogP2.97
Rot. Bonds7

About N-[(2S)-1-(1H-benzimidazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide

N-[(2S)-1-(1H-benzimidazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide (PubChem CID 2126566) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is N-[(2S)-1-(1H-benzimidazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(1H-benzimidazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
PubChem CID2126566
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC NameN-[(2S)-1-(1H-benzimidazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2nc3ccccc3[nH]2)C(C)C)c1
InChIInChI=1S/C21H24N4O4/c1-12(2)18(20(27)25-21-22-16-7-5-6-8-17(16)23-21)24-19(26)13-9-14(28-3)11-15(10-13)29-4/h5-12,18H,1-4H3,(H,24,26)(H2,22,23,25,27)/t18-/m0/s1
InChIKeyHJGDTFGCXILSEZ-SFHVURJKSA-N
XLogP2.97
TPSA105.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(1H-benzimidazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[(2S)-1-(1H-benzimidazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide (CID 2126566) is N-[(2S)-1-(1H-benzimidazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[(2S)-1-(1H-benzimidazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[(2S)-1-(1H-benzimidazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2nc3ccccc3[nH]2)C(C)C)c1.
What is the InChIKey of N-[(2S)-1-(1H-benzimidazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?
The InChIKey is HJGDTFGCXILSEZ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-12(2)18(20(27)25-21-22-16-7-5-6-8-17(16)23-21)24-19(26)13-9-14(28-3)11-15(10-13)29-4/h5-12,18H,1-4H3,(H,24,26)(H2,22,23,25,27)/t18-/m0/s1.
What are the key properties of N-[(2S)-1-(1H-benzimidazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?
N-[(2S)-1-(1H-benzimidazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide has a molecular weight of 396.45 g/mol, XLogP of 2.97, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(1H-benzimidazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 2126566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).