3-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid;2-[[1-(5-ethoxycarbonyl-3-methyl-2-oxoimidazolidin-1-yl)-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;2-[[1-(5-methoxycarbonyl-3-methyl-2-oxoimidazolidin-1-yl)-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;(4S)-3-[(2S)-2-[[(2S)-1-methoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid

C76H100N12O24 — CID 158702846

IUPAC3-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid;2-[[1-(5-ethoxycarbonyl-3-methyl-2-oxoimidazolidin-1-yl)-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;2-[[1-(5-methoxycarbonyl-3-methyl-2-oxoimidazolidin-1-yl)-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;(4S)-3-[(2S)-2-[[(2S)-1-methoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid
SMILESCC(NC(CCc1ccccc1)C(=O)O)C(=O)N1C(=O)N(C)CC1C(=O)O.CCOC(=O)C1CN(C)C(=O)N1C(=O)C(C)NC(CCc1ccccc1)C(=O)O.COC(=O)C1CN(C)C(=O)N1C(=O)C(C)NC(CCc1ccccc1)C(=O)O.COC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O
InChIInChI=1S/C20H27N3O6.2C19H25N3O6.C18H23N3O6/c1-4-29-19(27)16-12-22(3)20(28)23(16)17(24)13(2)21-15(18(25)26)11-10-14-8-6-5-7-9-14;1-12(16(23)22-15(17(24)25)11-21(2)19(22)27)20-14(18(26)28-3)10-9-13-7-5-4-6-8-13;1-12(16(23)22-15(18(26)28-3)11-21(2)19(22)27)20-14(17(24)25)10-9-13-7-5-4-6-8-13;1-11(15(22)21-14(17(25)26)10-20(2)18(21)27)19-13(16(23)24)9-8-12-6-4-3-5-7-12/h5-9,13,15-16,21H,4,10-12H2,1-3H3,(H,25,26);2*4-8,12,14-15,20H,9-11H2,1-3H3,(H,24,25);3-7,11,13-14,19H,8-10H2,1-2H3,(H,23,24)(H,25,26)/t;12-,14-,15-;;/m.0../s1
InChIKeyIHTLWCXCMPHSJQ-HHXVVPLUSA-N
MW1565.70 g/mol
LogP2.25
Rot. Bonds33

About 3-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid;2-[[1-(5-ethoxycarbonyl-3-methyl-2-oxoimidazolidin-1-yl)-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;2-[[1-(5-methoxycarbonyl-3-methyl-2-oxoimidazolidin-1-yl)-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;(4S)-3-[(2S)-2-[[(2S)-1-methoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid

3-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid;2-[[1-(5-ethoxycarbonyl-3-methyl-2-oxoimidazolidin-1-yl)-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;2-[[1-(5-methoxycarbonyl-3-methyl-2-oxoimidazolidin-1-yl)-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;(4S)-3-[(2S)-2-[[(2S)-1-methoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid (PubChem CID 158702846) has the molecular formula C76H100N12O24 and a molecular weight of 1565.70 g/mol. Its IUPAC name is 3-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid;2-[[1-(5-ethoxycarbonyl-3-methyl-2-oxoimidazolidin-1-yl)-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;2-[[1-(5-methoxycarbonyl-3-methyl-2-oxoimidazolidin-1-yl)-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;(4S)-3-[(2S)-2-[[(2S)-1-methoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid;2-[[1-(5-ethoxycarbonyl-3-methyl-2-oxoimidazolidin-1-yl)-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;2-[[1-(5-methoxycarbonyl-3-methyl-2-oxoimidazolidin-1-yl)-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;(4S)-3-[(2S)-2-[[(2S)-1-methoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid
PubChem CID158702846
Molecular FormulaC76H100N12O24
Molecular Weight1565.70 g/mol
Exact Mass1564.70
IUPAC Name3-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid;2-[[1-(5-ethoxycarbonyl-3-methyl-2-oxoimidazolidin-1-yl)-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;2-[[1-(5-methoxycarbonyl-3-methyl-2-oxoimidazolidin-1-yl)-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;(4S)-3-[(2S)-2-[[(2S)-1-methoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid
SMILESCC(NC(CCc1ccccc1)C(=O)O)C(=O)N1C(=O)N(C)CC1C(=O)O.CCOC(=O)C1CN(C)C(=O)N1C(=O)C(C)NC(CCc1ccccc1)C(=O)O.COC(=O)C1CN(C)C(=O)N1C(=O)C(C)NC(CCc1ccccc1)C(=O)O.COC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O
InChIInChI=1S/C20H27N3O6.2C19H25N3O6.C18H23N3O6/c1-4-29-19(27)16-12-22(3)20(28)23(16)17(24)13(2)21-15(18(25)26)11-10-14-8-6-5-7-9-14;1-12(16(23)22-15(17(24)25)11-21(2)19(22)27)20-14(18(26)28-3)10-9-13-7-5-4-6-8-13;1-12(16(23)22-15(18(26)28-3)11-21(2)19(22)27)20-14(17(24)25)10-9-13-7-5-4-6-8-13;1-11(15(22)21-14(17(25)26)10-20(2)18(21)27)19-13(16(23)24)9-8-12-6-4-3-5-7-12/h5-9,13,15-16,21H,4,10-12H2,1-3H3,(H,25,26);2*4-8,12,14-15,20H,9-11H2,1-3H3,(H,24,25);3-7,11,13-14,19H,8-10H2,1-2H3,(H,23,24)(H,25,26)/t;12-,14-,15-;;/m.0../s1
InChIKeyIHTLWCXCMPHSJQ-HHXVVPLUSA-N
XLogP2.25
TPSA476.00 Ų
H-Bond Donors9
H-Bond Acceptors23
Rotatable Bonds33
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001565.70
LogP ≤ 52.25
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 3-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid;2-[[1-(5-ethoxycarbonyl-3-methyl-2-oxoimidazolidin-1-yl)-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;2-[[1-(5-methoxycarbonyl-3-methyl-2-oxoimidazolidin-1-yl)-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;(4S)-3-[(2S)-2-[[(2S)-1-methoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(4S)-3-[(2S)-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid
CID 13456357
benzyl (4S)-1-methyl-2-oxo-3-[(2S)-2-[[(2S)-1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl]amino]propanoyl]imidazolidine-4-carboxylate
CID 14801869
tert-butyl (4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylate
CID 14801864
3-nitrooxypropyl 3-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylate
CID 11489061
benzyl (4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxodecan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylate
CID 57115635
benzyl (4S)-1-benzyl-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylate
CID 131714186
(4S)-3-[(2S)-2-[[(2S)-4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid
CID 156773009
methyl (2S)-1-[(2S)-2-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate
CID 70538193
benzyl (4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylate;ethane
CID 143423593
1-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 171156710
ethyl (3S)-2-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 171042224
2-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoic acid
CID 22042507

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid;2-[[1-(5-ethoxycarbonyl-3-methyl-2-oxoimidazolidin-1-yl)-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;2-[[1-(5-methoxycarbonyl-3-methyl-2-oxoimidazolidin-1-yl)-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;(4S)-3-[(2S)-2-[[(2S)-1-methoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid?
The IUPAC name of 3-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid;2-[[1-(5-ethoxycarbonyl-3-methyl-2-oxoimidazolidin-1-yl)-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;2-[[1-(5-methoxycarbonyl-3-methyl-2-oxoimidazolidin-1-yl)-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;(4S)-3-[(2S)-2-[[(2S)-1-methoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid (CID 158702846) is 3-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid;2-[[1-(5-ethoxycarbonyl-3-methyl-2-oxoimidazolidin-1-yl)-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;2-[[1-(5-methoxycarbonyl-3-methyl-2-oxoimidazolidin-1-yl)-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;(4S)-3-[(2S)-2-[[(2S)-1-methoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid;2-[[1-(5-ethoxycarbonyl-3-methyl-2-oxoimidazolidin-1-yl)-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;2-[[1-(5-methoxycarbonyl-3-methyl-2-oxoimidazolidin-1-yl)-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;(4S)-3-[(2S)-2-[[(2S)-1-methoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid?
The canonical SMILES for 3-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid;2-[[1-(5-ethoxycarbonyl-3-methyl-2-oxoimidazolidin-1-yl)-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;2-[[1-(5-methoxycarbonyl-3-methyl-2-oxoimidazolidin-1-yl)-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;(4S)-3-[(2S)-2-[[(2S)-1-methoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid is CC(NC(CCc1ccccc1)C(=O)O)C(=O)N1C(=O)N(C)CC1C(=O)O.CCOC(=O)C1CN(C)C(=O)N1C(=O)C(C)NC(CCc1ccccc1)C(=O)O.COC(=O)C1CN(C)C(=O)N1C(=O)C(C)NC(CCc1ccccc1)C(=O)O.COC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O.
What is the InChIKey of 3-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid;2-[[1-(5-ethoxycarbonyl-3-methyl-2-oxoimidazolidin-1-yl)-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;2-[[1-(5-methoxycarbonyl-3-methyl-2-oxoimidazolidin-1-yl)-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;(4S)-3-[(2S)-2-[[(2S)-1-methoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid?
The InChIKey is IHTLWCXCMPHSJQ-HHXVVPLUSA-N. The full InChI is InChI=1S/C20H27N3O6.2C19H25N3O6.C18H23N3O6/c1-4-29-19(27)16-12-22(3)20(28)23(16)17(24)13(2)21-15(18(25)26)11-10-14-8-6-5-7-9-14;1-12(16(23)22-15(17(24)25)11-21(2)19(22)27)20-14(18(26)28-3)10-9-13-7-5-4-6-8-13;1-12(16(23)22-15(18(26)28-3)11-21(2)19(22)27)20-14(17(24)25)10-9-13-7-5-4-6-8-13;1-11(15(22)21-14(17(25)26)10-20(2)18(21)27)19-13(16(23)24)9-8-12-6-4-3-5-7-12/h5-9,13,15-16,21H,4,10-12H2,1-3H3,(H,25,26);2*4-8,12,14-15,20H,9-11H2,1-3H3,(H,24,25);3-7,11,13-14,19H,8-10H2,1-2H3,(H,23,24)(H,25,26)/t;12-,14-,15-;;/m.0../s1.
What are the key properties of 3-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid;2-[[1-(5-ethoxycarbonyl-3-methyl-2-oxoimidazolidin-1-yl)-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;2-[[1-(5-methoxycarbonyl-3-methyl-2-oxoimidazolidin-1-yl)-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;(4S)-3-[(2S)-2-[[(2S)-1-methoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid?
3-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid;2-[[1-(5-ethoxycarbonyl-3-methyl-2-oxoimidazolidin-1-yl)-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;2-[[1-(5-methoxycarbonyl-3-methyl-2-oxoimidazolidin-1-yl)-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;(4S)-3-[(2S)-2-[[(2S)-1-methoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid has a molecular weight of 1565.70 g/mol, XLogP of 2.25, 33 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid;2-[[1-(5-ethoxycarbonyl-3-methyl-2-oxoimidazolidin-1-yl)-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;2-[[1-(5-methoxycarbonyl-3-methyl-2-oxoimidazolidin-1-yl)-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;(4S)-3-[(2S)-2-[[(2S)-1-methoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid is sourced from PubChem (CID 158702846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).