(3S)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide

C18H19N3O5 — CID 99988167

IUPAC(3S)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide
SMILESCc1cc(=O)c(O)c([C@@H](CC(N)=O)c2ccc3c(c2)n(C)c(=O)n3C)o1
InChIInChI=1S/C18H19N3O5/c1-9-6-14(22)16(24)17(26-9)11(8-15(19)23)10-4-5-12-13(7-10)21(3)18(25)20(12)2/h4-7,11,24H,8H2,1-3H3,(H2,19,23)/t11-/m0/s1
InChIKeyVCMGVYRYUQYQHS-NSHDSACASA-N
MW357.37 g/mol
LogP0.85
Rot. Bonds4

About (3S)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide

(3S)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide (PubChem CID 99988167) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is (3S)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide.

Molecular Properties

Compound Name(3S)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide
PubChem CID99988167
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC Name(3S)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide
SMILESCc1cc(=O)c(O)c([C@@H](CC(N)=O)c2ccc3c(c2)n(C)c(=O)n3C)o1
InChIInChI=1S/C18H19N3O5/c1-9-6-14(22)16(24)17(26-9)11(8-15(19)23)10-4-5-12-13(7-10)21(3)18(25)20(12)2/h4-7,11,24H,8H2,1-3H3,(H2,19,23)/t11-/m0/s1
InChIKeyVCMGVYRYUQYQHS-NSHDSACASA-N
XLogP0.85
TPSA120.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide
CID 99988163
4-[(1R)-3-amino-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-oxopropyl]benzoic acid
CID 99997462
3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(1-methylpyrazol-4-yl)propanamide
CID 86207489
3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-pyridin-4-ylpropanamide
CID 91636907
3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(4-propan-2-yloxyphenyl)propanamide
CID 91637762
3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(3-methoxy-4-propan-2-yloxyphenyl)propanamide
CID 91637251
methyl (3S)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[6-[(4-formylpiperazin-1-yl)methyl]-3-hydroxy-4-oxopyran-2-yl]propanoate
CID 125432469
methyl 3-(3,4-dimethoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate
CID 71826169
methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(4-hydroxyphenyl)propanoate
CID 97424566
(3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanamide
CID 99993778
methyl 3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate
CID 71827391
3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(2,3,4-trimethoxyphenyl)propanamide
CID 91637148

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide?
The IUPAC name of (3S)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide (CID 99988167) is (3S)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide.
What is the SMILES notation for (3S)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide?
The canonical SMILES for (3S)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide is Cc1cc(=O)c(O)c([C@@H](CC(N)=O)c2ccc3c(c2)n(C)c(=O)n3C)o1.
What is the InChIKey of (3S)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide?
The InChIKey is VCMGVYRYUQYQHS-NSHDSACASA-N. The full InChI is InChI=1S/C18H19N3O5/c1-9-6-14(22)16(24)17(26-9)11(8-15(19)23)10-4-5-12-13(7-10)21(3)18(25)20(12)2/h4-7,11,24H,8H2,1-3H3,(H2,19,23)/t11-/m0/s1.
What are the key properties of (3S)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide?
(3S)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide has a molecular weight of 357.37 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide is sourced from PubChem (CID 99988167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).