2-hydroxy-4-[3-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]propylamino]-2-[2-[3-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]propylamino]-2-oxoethyl]-4-oxobutanoic acid

C30H36N4O9 — CID 10952113

IUPAC2-hydroxy-4-[3-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]propylamino]-2-[2-[3-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]propylamino]-2-oxoethyl]-4-oxobutanoic acid
SMILESO=C(CC(O)(CC(=O)NCCCN(O)C(=O)/C=C/c1ccccc1)C(=O)O)NCCCN(O)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C30H36N4O9/c35-25(31-17-7-19-33(42)27(37)15-13-23-9-3-1-4-10-23)21-30(41,29(39)40)22-26(36)32-18-8-20-34(43)28(38)16-14-24-11-5-2-6-12-24/h1-6,9-16,41-43H,7-8,17-22H2,(H,31,35)(H,32,36)(H,39,40)/b15-13+,16-14+
InChIKeyWBCMWVHMHSBDKL-WXUKJITCSA-N
MW596.64 g/mol
LogP1.46
Rot. Bonds17

About 2-hydroxy-4-[3-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]propylamino]-2-[2-[3-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]propylamino]-2-oxoethyl]-4-oxobutanoic acid

2-hydroxy-4-[3-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]propylamino]-2-[2-[3-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]propylamino]-2-oxoethyl]-4-oxobutanoic acid (PubChem CID 10952113) has the molecular formula C30H36N4O9 and a molecular weight of 596.64 g/mol. Its IUPAC name is 2-hydroxy-4-[3-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]propylamino]-2-[2-[3-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]propylamino]-2-oxoethyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[3-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]propylamino]-2-[2-[3-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]propylamino]-2-oxoethyl]-4-oxobutanoic acid
PubChem CID10952113
Molecular FormulaC30H36N4O9
Molecular Weight596.64 g/mol
Exact Mass596.25
IUPAC Name2-hydroxy-4-[3-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]propylamino]-2-[2-[3-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]propylamino]-2-oxoethyl]-4-oxobutanoic acid
SMILESO=C(CC(O)(CC(=O)NCCCN(O)C(=O)/C=C/c1ccccc1)C(=O)O)NCCCN(O)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C30H36N4O9/c35-25(31-17-7-19-33(42)27(37)15-13-23-9-3-1-4-10-23)21-30(41,29(39)40)22-26(36)32-18-8-20-34(43)28(38)16-14-24-11-5-2-6-12-24/h1-6,9-16,41-43H,7-8,17-22H2,(H,31,35)(H,32,36)(H,39,40)/b15-13+,16-14+
InChIKeyWBCMWVHMHSBDKL-WXUKJITCSA-N
XLogP1.46
TPSA196.81 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.64
LogP ≤ 51.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[(1S)-1-carboxylato-5-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]pentyl]amino]-2-[2-[[(1S)-1-carboxylato-5-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]pentyl]amino]-2-oxoethyl]-2-hydroxy-4-oxobutanoate
CID 134820164
2-[2-[[(1S)-1-carboxylato-5-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]pentyl]amino]-2-oxoethyl]-2-hydroxy-4-[[(2S)-6-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]-1-methoxy-1-oxohexan-2-yl]amino]-4-oxobutanoate
CID 134820412
3-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]propylazanium;2,2,2-trifluoroacetate
CID 11823826
N-[3-(dimethylamino)propyl]-3-phenylprop-2-enamide
CID 4166232
(Z)-N-[3-(dimethylamino)propyl]-3-phenylprop-2-enamide
CID 98926306
N,N-bis(3-hydroxypropyl)-3-phenylprop-2-enamide
CID 176654258
(E)-N-(6-aminohexyl)-3-phenyl-N-[(E)-3-phenylprop-2-enoyl]prop-2-enamide
CID 141367752
N,N-dihydroxy-3-phenylprop-2-enamide
CID 141104282
N-[ethyl(hydroxy)carbamoyl]-N-(2-oxoethyl)-3-phenylprop-2-enamide
CID 54222824
2-hydroxy-2-[2-oxo-2-(3-phenylprop-2-enoyloxy)ethyl]butanedioic acid
CID 150356484
(E)-N-[4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]-3-phenylprop-2-enamide
CID 171647487
N-hydroxy-6-[[(Z)-3-phenylprop-2-enoyl]amino]hexanamide
CID 87214827

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[3-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]propylamino]-2-[2-[3-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]propylamino]-2-oxoethyl]-4-oxobutanoic acid?
The IUPAC name of 2-hydroxy-4-[3-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]propylamino]-2-[2-[3-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]propylamino]-2-oxoethyl]-4-oxobutanoic acid (CID 10952113) is 2-hydroxy-4-[3-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]propylamino]-2-[2-[3-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]propylamino]-2-oxoethyl]-4-oxobutanoic acid.
What is the SMILES notation for 2-hydroxy-4-[3-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]propylamino]-2-[2-[3-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]propylamino]-2-oxoethyl]-4-oxobutanoic acid?
The canonical SMILES for 2-hydroxy-4-[3-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]propylamino]-2-[2-[3-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]propylamino]-2-oxoethyl]-4-oxobutanoic acid is O=C(CC(O)(CC(=O)NCCCN(O)C(=O)/C=C/c1ccccc1)C(=O)O)NCCCN(O)C(=O)/C=C/c1ccccc1.
What is the InChIKey of 2-hydroxy-4-[3-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]propylamino]-2-[2-[3-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]propylamino]-2-oxoethyl]-4-oxobutanoic acid?
The InChIKey is WBCMWVHMHSBDKL-WXUKJITCSA-N. The full InChI is InChI=1S/C30H36N4O9/c35-25(31-17-7-19-33(42)27(37)15-13-23-9-3-1-4-10-23)21-30(41,29(39)40)22-26(36)32-18-8-20-34(43)28(38)16-14-24-11-5-2-6-12-24/h1-6,9-16,41-43H,7-8,17-22H2,(H,31,35)(H,32,36)(H,39,40)/b15-13+,16-14+.
What are the key properties of 2-hydroxy-4-[3-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]propylamino]-2-[2-[3-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]propylamino]-2-oxoethyl]-4-oxobutanoic acid?
2-hydroxy-4-[3-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]propylamino]-2-[2-[3-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]propylamino]-2-oxoethyl]-4-oxobutanoic acid has a molecular weight of 596.64 g/mol, XLogP of 1.46, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[3-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]propylamino]-2-[2-[3-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]propylamino]-2-oxoethyl]-4-oxobutanoic acid is sourced from PubChem (CID 10952113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).