(2,5-dioxopyrrolidin-1-yl) (2S)-3-[3-(2,4-dinitrophenyl)imidazol-4-yl]-2-(phenylmethoxycarbonylamino)propanoate

C24H20N6O10 — CID 101298741

IUPAC(2,5-dioxopyrrolidin-1-yl) (2S)-3-[3-(2,4-dinitrophenyl)imidazol-4-yl]-2-(phenylmethoxycarbonylamino)propanoate
SMILESO=C(N[C@@H](Cc1cncn1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)ON1C(=O)CCC1=O)OCc1ccccc1
InChIInChI=1S/C24H20N6O10/c31-21-8-9-22(32)28(21)40-23(33)18(26-24(34)39-13-15-4-2-1-3-5-15)10-17-12-25-14-27(17)19-7-6-16(29(35)36)11-20(19)30(37)38/h1-7,11-12,14,18H,8-10,13H2,(H,26,34)/t18-/m0/s1
InChIKeyZLVHYWFATVOEEJ-SFHVURJKSA-N
MW552.46 g/mol
LogP2.13
Rot. Bonds10

About (2,5-dioxopyrrolidin-1-yl) (2S)-3-[3-(2,4-dinitrophenyl)imidazol-4-yl]-2-(phenylmethoxycarbonylamino)propanoate

(2,5-dioxopyrrolidin-1-yl) (2S)-3-[3-(2,4-dinitrophenyl)imidazol-4-yl]-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 101298741) has the molecular formula C24H20N6O10 and a molecular weight of 552.46 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (2S)-3-[3-(2,4-dinitrophenyl)imidazol-4-yl]-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) (2S)-3-[3-(2,4-dinitrophenyl)imidazol-4-yl]-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID101298741
Molecular FormulaC24H20N6O10
Molecular Weight552.46 g/mol
Exact Mass552.12
IUPAC Name(2,5-dioxopyrrolidin-1-yl) (2S)-3-[3-(2,4-dinitrophenyl)imidazol-4-yl]-2-(phenylmethoxycarbonylamino)propanoate
SMILESO=C(N[C@@H](Cc1cncn1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)ON1C(=O)CCC1=O)OCc1ccccc1
InChIInChI=1S/C24H20N6O10/c31-21-8-9-22(32)28(21)40-23(33)18(26-24(34)39-13-15-4-2-1-3-5-15)10-17-12-25-14-27(17)19-7-6-16(29(35)36)11-20(19)30(37)38/h1-7,11-12,14,18H,8-10,13H2,(H,26,34)/t18-/m0/s1
InChIKeyZLVHYWFATVOEEJ-SFHVURJKSA-N
XLogP2.13
TPSA206.11 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.46
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-[3-(2,4-dinitrophenyl)imidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 91844872
4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 155286862
(2,5-dioxopyrrolidin-1-yl) (2S)-4-[[(3S)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]disulfanyl]-2-(phenylmethoxycarbonylamino)butanoate
CID 59961311
(4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 51905805
(2,5-dioxopyrrolidin-1-yl) (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 11089751
(2S)-2-[[(2S)-2-benzyl-3-tert-butylsulfonylpropanoyl]amino]-3-[3-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid
CID 22845096
(2,5-dioxopyrrolidin-1-yl) 3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4196318
(2,5-dioxopyrrolidin-1-yl) (2R)-2,5-bis(phenylmethoxycarbonylamino)pentanoate
CID 129407054
(2,5-dioxopyrrolidin-1-yl) (2R)-3-benzhydrylsulfanyl-2-(phenylmethoxycarbonylamino)propanoate
CID 90470387
methyl 3-(2-methyl-4-nitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 118276665
(2,5-dioxopyrrolidin-1-yl) 2-(phenylmethoxycarbonylamino)-3-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 20603809
(2,5-dioxopyrrolidin-1-yl) (2S)-2-(phenylmethoxycarbonylamino)-3-(prop-2-enoxycarbonylamino)propanoate
CID 167311535

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2S)-3-[3-(2,4-dinitrophenyl)imidazol-4-yl]-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2S)-3-[3-(2,4-dinitrophenyl)imidazol-4-yl]-2-(phenylmethoxycarbonylamino)propanoate (CID 101298741) is (2,5-dioxopyrrolidin-1-yl) (2S)-3-[3-(2,4-dinitrophenyl)imidazol-4-yl]-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (2S)-3-[3-(2,4-dinitrophenyl)imidazol-4-yl]-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (2S)-3-[3-(2,4-dinitrophenyl)imidazol-4-yl]-2-(phenylmethoxycarbonylamino)propanoate is O=C(N[C@@H](Cc1cncn1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)ON1C(=O)CCC1=O)OCc1ccccc1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (2S)-3-[3-(2,4-dinitrophenyl)imidazol-4-yl]-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is ZLVHYWFATVOEEJ-SFHVURJKSA-N. The full InChI is InChI=1S/C24H20N6O10/c31-21-8-9-22(32)28(21)40-23(33)18(26-24(34)39-13-15-4-2-1-3-5-15)10-17-12-25-14-27(17)19-7-6-16(29(35)36)11-20(19)30(37)38/h1-7,11-12,14,18H,8-10,13H2,(H,26,34)/t18-/m0/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) (2S)-3-[3-(2,4-dinitrophenyl)imidazol-4-yl]-2-(phenylmethoxycarbonylamino)propanoate?
(2,5-dioxopyrrolidin-1-yl) (2S)-3-[3-(2,4-dinitrophenyl)imidazol-4-yl]-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 552.46 g/mol, XLogP of 2.13, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) (2S)-3-[3-(2,4-dinitrophenyl)imidazol-4-yl]-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 101298741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).