[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C20H25N3O5 — CID 7914749

IUPAC[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCc1ccc(NC(=O)NC(=O)COC(=O)c2[nH]c(C)c([C@@H](C)O)c2C)c(C)c1
InChIInChI=1S/C20H25N3O5/c1-10-6-7-15(11(2)8-10)22-20(27)23-16(25)9-28-19(26)18-12(3)17(14(5)24)13(4)21-18/h6-8,14,21,24H,9H2,1-5H3,(H2,22,23,25,27)/t14-/m1/s1
InChIKeySFHHDGGXOCNVEF-CQSZACIVSA-N
MW387.44 g/mol
LogP2.81
Rot. Bonds5

About [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 7914749) has the molecular formula C20H25N3O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID7914749
Molecular FormulaC20H25N3O5
Molecular Weight387.44 g/mol
Exact Mass387.18
IUPAC Name[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCc1ccc(NC(=O)NC(=O)COC(=O)c2[nH]c(C)c([C@@H](C)O)c2C)c(C)c1
InChIInChI=1S/C20H25N3O5/c1-10-6-7-15(11(2)8-10)22-20(27)23-16(25)9-28-19(26)18-12(3)17(14(5)24)13(4)21-18/h6-8,14,21,24H,9H2,1-5H3,(H2,22,23,25,27)/t14-/m1/s1
InChIKeySFHHDGGXOCNVEF-CQSZACIVSA-N
XLogP2.81
TPSA120.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-O-[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7634303
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 7747785
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2663167
4-O-[2-(2,4-dimethylanilino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278743
[2-(3-chloroanilino)-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2660197
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7914752
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2660854
[2-(2-chloroanilino)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2660120
[2-(2-chloroanilino)-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2660121
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2660874
[2-(4-chloroanilino)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2661157
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7914756

Frequently Asked Questions

What is the IUPAC name of [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 7914749) is [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is Cc1ccc(NC(=O)NC(=O)COC(=O)c2[nH]c(C)c([C@@H](C)O)c2C)c(C)c1.
What is the InChIKey of [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is SFHHDGGXOCNVEF-CQSZACIVSA-N. The full InChI is InChI=1S/C20H25N3O5/c1-10-6-7-15(11(2)8-10)22-20(27)23-16(25)9-28-19(26)18-12(3)17(14(5)24)13(4)21-18/h6-8,14,21,24H,9H2,1-5H3,(H2,22,23,25,27)/t14-/m1/s1.
What are the key properties of [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 387.44 g/mol, XLogP of 2.81, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 7914749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).