(3-amino-2,5-dioxopyrrolidin-3-yl) propanoate;[2,5-dioxo-3-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]pyrrolidin-3-yl] propanoate

C30H33N5O12 — CID 159304182

IUPAC(3-amino-2,5-dioxopyrrolidin-3-yl) propanoate;[2,5-dioxo-3-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]pyrrolidin-3-yl] propanoate
SMILESCCC(=O)OC1(N(NC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)CC(=O)NC1=O.CCC(=O)OC1(N)CC(=O)NC1=O
InChIInChI=1S/C23H23N3O8.C7H10N2O4/c1-2-19(28)34-23(13-18(27)24-20(23)29)26(22(31)33-15-17-11-7-4-8-12-17)25-21(30)32-14-16-9-5-3-6-10-16;1-2-5(11)13-7(8)3-4(10)9-6(7)12/h3-12H,2,13-15H2,1H3,(H,25,30)(H,24,27,29);2-3,8H2,1H3,(H,9,10,12)
InChIKeyLBSBDFKKPWSMRL-UHFFFAOYSA-N
MW655.62 g/mol
LogP0.80
Rot. Bonds9

About (3-amino-2,5-dioxopyrrolidin-3-yl) propanoate;[2,5-dioxo-3-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]pyrrolidin-3-yl] propanoate

(3-amino-2,5-dioxopyrrolidin-3-yl) propanoate;[2,5-dioxo-3-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]pyrrolidin-3-yl] propanoate (PubChem CID 159304182) has the molecular formula C30H33N5O12 and a molecular weight of 655.62 g/mol. Its IUPAC name is (3-amino-2,5-dioxopyrrolidin-3-yl) propanoate;[2,5-dioxo-3-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]pyrrolidin-3-yl] propanoate.

Molecular Properties

Compound Name(3-amino-2,5-dioxopyrrolidin-3-yl) propanoate;[2,5-dioxo-3-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]pyrrolidin-3-yl] propanoate
PubChem CID159304182
Molecular FormulaC30H33N5O12
Molecular Weight655.62 g/mol
Exact Mass655.21
IUPAC Name(3-amino-2,5-dioxopyrrolidin-3-yl) propanoate;[2,5-dioxo-3-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]pyrrolidin-3-yl] propanoate
SMILESCCC(=O)OC1(N(NC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)CC(=O)NC1=O.CCC(=O)OC1(N)CC(=O)NC1=O
InChIInChI=1S/C23H23N3O8.C7H10N2O4/c1-2-19(28)34-23(13-18(27)24-20(23)29)26(22(31)33-15-17-11-7-4-8-12-17)25-21(30)32-14-16-9-5-3-6-10-16;1-2-5(11)13-7(8)3-4(10)9-6(7)12/h3-12H,2,13-15H2,1H3,(H,25,30)(H,24,27,29);2-3,8H2,1H3,(H,9,10,12)
InChIKeyLBSBDFKKPWSMRL-UHFFFAOYSA-N
XLogP0.80
TPSA238.83 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.62
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

methyl 3-oxo-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]-1H-indene-2-carboxylate
CID 102406356
benzyl N-[(3S)-3-acetyl-2-oxooxolan-3-yl]-N-(phenylmethoxycarbonylamino)carbamate
CID 102513618
benzyl propanoate;hydrochloride
CID 140986165
3-amino-3-ethylpyrrolidine-2,5-dione;benzyl 2-[(3-ethyl-2,5-dioxopyrrolidin-3-yl)-phenylmethoxycarbonylamino]acetate;bis(carbon dioxide)
CID 161314901
benzyl N-(1,3-dimethyl-2-oxonaphthalen-1-yl)-N-(phenylmethoxycarbonylamino)carbamate
CID 132566384
3-[ethyl(phenylmethoxycarbonyl)amino]butanoic acid
CID 62821393
benzyl N-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]carbamate
CID 139248273
benzyl N-[methyl(propyl)amino]carbamate
CID 138546931
benzyl N-[(3R)-3-(4-fluorophenyl)-2-oxo-1-benzofuran-3-yl]-N-(phenylmethoxycarbonylamino)carbamate
CID 162398665
ethyl 3-oxo-3-[1-(phenylmethoxycarbonylamino)cyclopropyl]propanoate
CID 134181852
benzyl N-ethyl-N-[2-(methylamino)-2-oxoethyl]carbamate
CID 130159213
benzyl N-[(1R,2S)-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
CID 15645376

Frequently Asked Questions

What is the IUPAC name of (3-amino-2,5-dioxopyrrolidin-3-yl) propanoate;[2,5-dioxo-3-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]pyrrolidin-3-yl] propanoate?
The IUPAC name of (3-amino-2,5-dioxopyrrolidin-3-yl) propanoate;[2,5-dioxo-3-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]pyrrolidin-3-yl] propanoate (CID 159304182) is (3-amino-2,5-dioxopyrrolidin-3-yl) propanoate;[2,5-dioxo-3-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]pyrrolidin-3-yl] propanoate.
What is the SMILES notation for (3-amino-2,5-dioxopyrrolidin-3-yl) propanoate;[2,5-dioxo-3-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]pyrrolidin-3-yl] propanoate?
The canonical SMILES for (3-amino-2,5-dioxopyrrolidin-3-yl) propanoate;[2,5-dioxo-3-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]pyrrolidin-3-yl] propanoate is CCC(=O)OC1(N(NC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)CC(=O)NC1=O.CCC(=O)OC1(N)CC(=O)NC1=O.
What is the InChIKey of (3-amino-2,5-dioxopyrrolidin-3-yl) propanoate;[2,5-dioxo-3-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]pyrrolidin-3-yl] propanoate?
The InChIKey is LBSBDFKKPWSMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O8.C7H10N2O4/c1-2-19(28)34-23(13-18(27)24-20(23)29)26(22(31)33-15-17-11-7-4-8-12-17)25-21(30)32-14-16-9-5-3-6-10-16;1-2-5(11)13-7(8)3-4(10)9-6(7)12/h3-12H,2,13-15H2,1H3,(H,25,30)(H,24,27,29);2-3,8H2,1H3,(H,9,10,12).
What are the key properties of (3-amino-2,5-dioxopyrrolidin-3-yl) propanoate;[2,5-dioxo-3-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]pyrrolidin-3-yl] propanoate?
(3-amino-2,5-dioxopyrrolidin-3-yl) propanoate;[2,5-dioxo-3-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]pyrrolidin-3-yl] propanoate has a molecular weight of 655.62 g/mol, XLogP of 0.80, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2,5-dioxopyrrolidin-3-yl) propanoate;[2,5-dioxo-3-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]pyrrolidin-3-yl] propanoate is sourced from PubChem (CID 159304182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).