(2R)-2-(N-[(2S)-2-amino-3-carboxypropanoyl]anilino)-2-[(4R)-4-(4-methanehydrazonoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-oxobutanoic acid

C25H26N6O8 — CID 67600379

IUPAC(2R)-2-(N-[(2S)-2-amino-3-carboxypropanoyl]anilino)-2-[(4R)-4-(4-methanehydrazonoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-oxobutanoic acid
SMILESCC(=O)[C@](C(=O)O)(N1C(=O)N[C@](C)(c2ccc(C=NN)cc2)C1=O)N(C(=O)[C@@H](N)CC(=O)O)c1ccccc1
InChIInChI=1S/C25H26N6O8/c1-14(32)25(22(37)38,30(17-6-4-3-5-7-17)20(35)18(26)12-19(33)34)31-21(36)24(2,29-23(31)39)16-10-8-15(9-11-16)13-28-27/h3-11,13,18H,12,26-27H2,1-2H3,(H,29,39)(H,33,34)(H,37,38)/t18-,24+,25+/m0/s1
InChIKeyXAHCOWQOZIMXTD-PISWEHOVSA-N
MW538.52 g/mol
LogP-0.05
Rot. Bonds10

About (2R)-2-(N-[(2S)-2-amino-3-carboxypropanoyl]anilino)-2-[(4R)-4-(4-methanehydrazonoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-oxobutanoic acid

(2R)-2-(N-[(2S)-2-amino-3-carboxypropanoyl]anilino)-2-[(4R)-4-(4-methanehydrazonoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-oxobutanoic acid (PubChem CID 67600379) has the molecular formula C25H26N6O8 and a molecular weight of 538.52 g/mol. Its IUPAC name is (2R)-2-(N-[(2S)-2-amino-3-carboxypropanoyl]anilino)-2-[(4R)-4-(4-methanehydrazonoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-2-(N-[(2S)-2-amino-3-carboxypropanoyl]anilino)-2-[(4R)-4-(4-methanehydrazonoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-oxobutanoic acid
PubChem CID67600379
Molecular FormulaC25H26N6O8
Molecular Weight538.52 g/mol
Exact Mass538.18
IUPAC Name(2R)-2-(N-[(2S)-2-amino-3-carboxypropanoyl]anilino)-2-[(4R)-4-(4-methanehydrazonoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-oxobutanoic acid
SMILESCC(=O)[C@](C(=O)O)(N1C(=O)N[C@](C)(c2ccc(C=NN)cc2)C1=O)N(C(=O)[C@@H](N)CC(=O)O)c1ccccc1
InChIInChI=1S/C25H26N6O8/c1-14(32)25(22(37)38,30(17-6-4-3-5-7-17)20(35)18(26)12-19(33)34)31-21(36)24(2,29-23(31)39)16-10-8-15(9-11-16)13-28-27/h3-11,13,18H,12,26-27H2,1-2H3,(H,29,39)(H,33,34)(H,37,38)/t18-,24+,25+/m0/s1
InChIKeyXAHCOWQOZIMXTD-PISWEHOVSA-N
XLogP-0.05
TPSA225.79 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.52
LogP ≤ 5-0.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(N-[(2S)-2-amino-3-carboxypropanoyl]anilino)-2-[(4R)-4-(4-methanehydrazonoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-oxobutanoic acid?
The IUPAC name of (2R)-2-(N-[(2S)-2-amino-3-carboxypropanoyl]anilino)-2-[(4R)-4-(4-methanehydrazonoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-oxobutanoic acid (CID 67600379) is (2R)-2-(N-[(2S)-2-amino-3-carboxypropanoyl]anilino)-2-[(4R)-4-(4-methanehydrazonoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-oxobutanoic acid.
What is the SMILES notation for (2R)-2-(N-[(2S)-2-amino-3-carboxypropanoyl]anilino)-2-[(4R)-4-(4-methanehydrazonoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-oxobutanoic acid?
The canonical SMILES for (2R)-2-(N-[(2S)-2-amino-3-carboxypropanoyl]anilino)-2-[(4R)-4-(4-methanehydrazonoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-oxobutanoic acid is CC(=O)[C@](C(=O)O)(N1C(=O)N[C@](C)(c2ccc(C=NN)cc2)C1=O)N(C(=O)[C@@H](N)CC(=O)O)c1ccccc1.
What is the InChIKey of (2R)-2-(N-[(2S)-2-amino-3-carboxypropanoyl]anilino)-2-[(4R)-4-(4-methanehydrazonoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-oxobutanoic acid?
The InChIKey is XAHCOWQOZIMXTD-PISWEHOVSA-N. The full InChI is InChI=1S/C25H26N6O8/c1-14(32)25(22(37)38,30(17-6-4-3-5-7-17)20(35)18(26)12-19(33)34)31-21(36)24(2,29-23(31)39)16-10-8-15(9-11-16)13-28-27/h3-11,13,18H,12,26-27H2,1-2H3,(H,29,39)(H,33,34)(H,37,38)/t18-,24+,25+/m0/s1.
What are the key properties of (2R)-2-(N-[(2S)-2-amino-3-carboxypropanoyl]anilino)-2-[(4R)-4-(4-methanehydrazonoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-oxobutanoic acid?
(2R)-2-(N-[(2S)-2-amino-3-carboxypropanoyl]anilino)-2-[(4R)-4-(4-methanehydrazonoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-oxobutanoic acid has a molecular weight of 538.52 g/mol, XLogP of -0.05, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(N-[(2S)-2-amino-3-carboxypropanoyl]anilino)-2-[(4R)-4-(4-methanehydrazonoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-oxobutanoic acid is sourced from PubChem (CID 67600379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).