ethyl 2,4-dimethyl-5-[(2R)-2-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanoyl]-1H-pyrrole-3-carboxylate

C21H25N3O5 — CID 32976167

IUPACethyl 2,4-dimethyl-5-[(2R)-2-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanoyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Nc2ccc3c(c2)NC(=O)[C@@H](C)O3)c1C
InChIInChI=1S/C21H25N3O5/c1-6-28-21(27)17-10(2)18(23-11(17)3)19(25)12(4)22-14-7-8-16-15(9-14)24-20(26)13(5)29-16/h7-9,12-13,22-23H,6H2,1-5H3,(H,24,26)/t12-,13-/m1/s1
InChIKeyYFMVUOLPZDNCRL-CHWSQXEVSA-N
MW399.45 g/mol
LogP3.21
Rot. Bonds6

About ethyl 2,4-dimethyl-5-[(2R)-2-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanoyl]-1H-pyrrole-3-carboxylate

ethyl 2,4-dimethyl-5-[(2R)-2-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanoyl]-1H-pyrrole-3-carboxylate (PubChem CID 32976167) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-[(2R)-2-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-[(2R)-2-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanoyl]-1H-pyrrole-3-carboxylate
PubChem CID32976167
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Nameethyl 2,4-dimethyl-5-[(2R)-2-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanoyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Nc2ccc3c(c2)NC(=O)[C@@H](C)O3)c1C
InChIInChI=1S/C21H25N3O5/c1-6-28-21(27)17-10(2)18(23-11(17)3)19(25)12(4)22-14-7-8-16-15(9-14)24-20(26)13(5)29-16/h7-9,12-13,22-23H,6H2,1-5H3,(H,24,26)/t12-,13-/m1/s1
InChIKeyYFMVUOLPZDNCRL-CHWSQXEVSA-N
XLogP3.21
TPSA109.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

ethyl 5-[(2R)-2-(3-chloroanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 41260449
ethyl 5-[(2R)-2-[3-(dimethylsulfamoyl)-4-methoxyanilino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 25394416
ethyl 2,4-dimethyl-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 30263165
4-[[(2S)-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanoyl]amino]benzamide
CID 25356773
ethyl 5-[2-(5-acetamido-2-methoxyanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 4964177
ethyl 5-[(2R)-2-(2-methoxyanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7986611
(2S)-6-[[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-2-methyl-4H-1,4-benzoxazin-3-one
CID 25329669
N-(5-chloro-2-methylphenyl)-2-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]propanamide
CID 46667088
2-methyl-6-(2-methylbutylamino)-4H-1,4-benzoxazin-3-one
CID 43685669
ethyl 2,4-dimethyl-5-[(2S)-2-(2-phenoxyanilino)propanoyl]-1H-pyrrole-3-carboxylate
CID 7937453
ethyl 5-[(2R)-2-(benzhydrylamino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7971122
methyl 5-[2-(4-acetamido-3-chloroanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 24614962

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-[(2R)-2-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-[(2R)-2-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanoyl]-1H-pyrrole-3-carboxylate (CID 32976167) is ethyl 2,4-dimethyl-5-[(2R)-2-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-5-[(2R)-2-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-[(2R)-2-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanoyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Nc2ccc3c(c2)NC(=O)[C@@H](C)O3)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-5-[(2R)-2-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is YFMVUOLPZDNCRL-CHWSQXEVSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-6-28-21(27)17-10(2)18(23-11(17)3)19(25)12(4)22-14-7-8-16-15(9-14)24-20(26)13(5)29-16/h7-9,12-13,22-23H,6H2,1-5H3,(H,24,26)/t12-,13-/m1/s1.
What are the key properties of ethyl 2,4-dimethyl-5-[(2R)-2-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanoyl]-1H-pyrrole-3-carboxylate?
ethyl 2,4-dimethyl-5-[(2R)-2-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 399.45 g/mol, XLogP of 3.21, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-5-[(2R)-2-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 32976167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).