methyl 4-[(2S)-2-[[(2S)-3-methyl-1-(4-nitroanilino)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoate

C21H28N4O7 — CID 71352709

IUPACmethyl 4-[(2S)-2-[[(2S)-3-methyl-1-(4-nitroanilino)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)C(C)C
InChIInChI=1S/C21H28N4O7/c1-13(2)19(21(29)22-14-6-8-15(9-7-14)25(30)31)23-20(28)16-5-4-12-24(16)17(26)10-11-18(27)32-3/h6-9,13,16,19H,4-5,10-12H2,1-3H3,(H,22,29)(H,23,28)/t16-,19-/m0/s1
InChIKeyGXYLVGJMXRJHAG-LPHOPBHVSA-N
MW448.48 g/mol
LogP1.62
Rot. Bonds9

About methyl 4-[(2S)-2-[[(2S)-3-methyl-1-(4-nitroanilino)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoate

methyl 4-[(2S)-2-[[(2S)-3-methyl-1-(4-nitroanilino)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoate (PubChem CID 71352709) has the molecular formula C21H28N4O7 and a molecular weight of 448.48 g/mol. Its IUPAC name is methyl 4-[(2S)-2-[[(2S)-3-methyl-1-(4-nitroanilino)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[(2S)-2-[[(2S)-3-methyl-1-(4-nitroanilino)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoate
PubChem CID71352709
Molecular FormulaC21H28N4O7
Molecular Weight448.48 g/mol
Exact Mass448.20
IUPAC Namemethyl 4-[(2S)-2-[[(2S)-3-methyl-1-(4-nitroanilino)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)C(C)C
InChIInChI=1S/C21H28N4O7/c1-13(2)19(21(29)22-14-6-8-15(9-7-14)25(30)31)23-20(28)16-5-4-12-24(16)17(26)10-11-18(27)32-3/h6-9,13,16,19H,4-5,10-12H2,1-3H3,(H,22,29)(H,23,28)/t16-,19-/m0/s1
InChIKeyGXYLVGJMXRJHAG-LPHOPBHVSA-N
XLogP1.62
TPSA147.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[(2S)-2-[[(2S)-2-(2,5-dioxopyrrolidin-1-yl)propanoyl]amino]propanoyl]-N-[(2S)-3-methyl-1-(4-nitroanilino)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
CID 68564277
4-[[1-[2-[[1-(4-nitroanilino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 78386052
4-[[(2S)-3-methyl-1-[(2S)-2-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 71771434
4-[[(2S)-1-[[(2S)-1-[(2S)-2-[(4-nitrophenyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 66982961
(2S)-1-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide
CID 11902921
(2S)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide
CID 15735525
(2S)-1-[(2S)-2-aminopropanoyl]-N-[(2S)-4-methylsulfanyl-1-(4-nitroanilino)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
CID 69465411
(2S)-1-(2-aminoacetyl)-N-[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 15060326
methyl 4-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-1-(4-nitroanilino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-oxobutanoate;hydrochloride
CID 163332368
N-(4-nitrophenyl)-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide
CID 86839958
4-[[1-[[1-[2-[[1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 155886339
(3S)-3-amino-4-[(2R)-2-[(4-nitrophenyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 133126658

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S)-2-[[(2S)-3-methyl-1-(4-nitroanilino)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[(2S)-2-[[(2S)-3-methyl-1-(4-nitroanilino)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoate (CID 71352709) is methyl 4-[(2S)-2-[[(2S)-3-methyl-1-(4-nitroanilino)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[(2S)-2-[[(2S)-3-methyl-1-(4-nitroanilino)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[(2S)-2-[[(2S)-3-methyl-1-(4-nitroanilino)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoate is COC(=O)CCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)C(C)C.
What is the InChIKey of methyl 4-[(2S)-2-[[(2S)-3-methyl-1-(4-nitroanilino)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoate?
The InChIKey is GXYLVGJMXRJHAG-LPHOPBHVSA-N. The full InChI is InChI=1S/C21H28N4O7/c1-13(2)19(21(29)22-14-6-8-15(9-7-14)25(30)31)23-20(28)16-5-4-12-24(16)17(26)10-11-18(27)32-3/h6-9,13,16,19H,4-5,10-12H2,1-3H3,(H,22,29)(H,23,28)/t16-,19-/m0/s1.
What are the key properties of methyl 4-[(2S)-2-[[(2S)-3-methyl-1-(4-nitroanilino)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoate?
methyl 4-[(2S)-2-[[(2S)-3-methyl-1-(4-nitroanilino)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoate has a molecular weight of 448.48 g/mol, XLogP of 1.62, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S)-2-[[(2S)-3-methyl-1-(4-nitroanilino)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 71352709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).