3-[[4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid

C24H35N3O8 — CID 3069240

IUPAC3-[[4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
SMILESCOc1ccc(CN2CCN(C(=O)C(CC(C)C)NC(=O)C3OC3C(=O)O)CC2)c(OC)c1OC
InChIInChI=1S/C24H35N3O8/c1-14(2)12-16(25-22(28)20-21(35-20)24(30)31)23(29)27-10-8-26(9-11-27)13-15-6-7-17(32-3)19(34-5)18(15)33-4/h6-7,14,16,20-21H,8-13H2,1-5H3,(H,25,28)(H,30,31)
InChIKeyTUGUBLBOXZXUBY-UHFFFAOYSA-N
MW493.56 g/mol
LogP0.74
Rot. Bonds11

About 3-[[4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid

3-[[4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid (PubChem CID 3069240) has the molecular formula C24H35N3O8 and a molecular weight of 493.56 g/mol. Its IUPAC name is 3-[[4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
PubChem CID3069240
Molecular FormulaC24H35N3O8
Molecular Weight493.56 g/mol
Exact Mass493.24
IUPAC Name3-[[4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
SMILESCOc1ccc(CN2CCN(C(=O)C(CC(C)C)NC(=O)C3OC3C(=O)O)CC2)c(OC)c1OC
InChIInChI=1S/C24H35N3O8/c1-14(2)12-16(25-22(28)20-21(35-20)24(30)31)23(29)27-10-8-26(9-11-27)13-15-6-7-17(32-3)19(34-5)18(15)33-4/h6-7,14,16,20-21H,8-13H2,1-5H3,(H,25,28)(H,30,31)
InChIKeyTUGUBLBOXZXUBY-UHFFFAOYSA-N
XLogP0.74
TPSA130.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2R,3R)-3-[[4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 3069319
sodium (2R,3R)-3-[[4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 23711643
(2R,3R)-3-N-benzyl-2-N-[(2S)-4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]oxirane-2,3-dicarboxamide
CID 57175965
2-methylpropyl 2-[[4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 23316401
3-[[4-methyl-1-[4-(2-methylpropyl)piperazin-1-yl]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 57284051
(2R,3R)-3-[[(2S)-4-methyl-1-[4-(2-methylpropyl)piperazin-1-yl]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 88678737
(2R)-2-amino-4-methyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-1-one;dihydrochloride
CID 70457281
(2R,3R)-3-[[(2S)-4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 88678897
sodium (2S,3S)-3-[[(2S)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 23696832
3-methyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one
CID 1203196
[(2S,3S)-3-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]urea
CID 9069747
(3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butanoic acid
CID 67849456

Frequently Asked Questions

What is the IUPAC name of 3-[[4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid?
The IUPAC name of 3-[[4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid (CID 3069240) is 3-[[4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid.
What is the SMILES notation for 3-[[4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid?
The canonical SMILES for 3-[[4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid is COc1ccc(CN2CCN(C(=O)C(CC(C)C)NC(=O)C3OC3C(=O)O)CC2)c(OC)c1OC.
What is the InChIKey of 3-[[4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid?
The InChIKey is TUGUBLBOXZXUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O8/c1-14(2)12-16(25-22(28)20-21(35-20)24(30)31)23(29)27-10-8-26(9-11-27)13-15-6-7-17(32-3)19(34-5)18(15)33-4/h6-7,14,16,20-21H,8-13H2,1-5H3,(H,25,28)(H,30,31).
What are the key properties of 3-[[4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid?
3-[[4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid has a molecular weight of 493.56 g/mol, XLogP of 0.74, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid is sourced from PubChem (CID 3069240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).