(3S)-3-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]piperazine-1-carbonyl]-2-iminopentanoic acid

C27H32N6O6 — CID 174746525

IUPAC(3S)-3-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]piperazine-1-carbonyl]-2-iminopentanoic acid
SMILES[H]/N=C(\C(=O)O)[C@H](CC)C(=O)N1CCN(c2ccc(-n3c(-c4cc(C(C)C)c(O)cc4O)n[nH]c3=O)cc2)CC1
InChIInChI=1S/C27H32N6O6/c1-4-18(23(28)26(37)38)25(36)32-11-9-31(10-12-32)16-5-7-17(8-6-16)33-24(29-30-27(33)39)20-13-19(15(2)3)21(34)14-22(20)35/h5-8,13-15,18,28,34-35H,4,9-12H2,1-3H3,(H,30,39)(H,37,38)/b28-23-/t18-/m0/s1
InChIKeyQAAFUGODEMYKKK-DFYKEDFYSA-N
MW536.59 g/mol
LogP2.54
Rot. Bonds8

About (3S)-3-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]piperazine-1-carbonyl]-2-iminopentanoic acid

(3S)-3-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]piperazine-1-carbonyl]-2-iminopentanoic acid (PubChem CID 174746525) has the molecular formula C27H32N6O6 and a molecular weight of 536.59 g/mol. Its IUPAC name is (3S)-3-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]piperazine-1-carbonyl]-2-iminopentanoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]piperazine-1-carbonyl]-2-iminopentanoic acid
PubChem CID174746525
Molecular FormulaC27H32N6O6
Molecular Weight536.59 g/mol
Exact Mass536.24
IUPAC Name(3S)-3-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]piperazine-1-carbonyl]-2-iminopentanoic acid
SMILES[H]/N=C(\C(=O)O)[C@H](CC)C(=O)N1CCN(c2ccc(-n3c(-c4cc(C(C)C)c(O)cc4O)n[nH]c3=O)cc2)CC1
InChIInChI=1S/C27H32N6O6/c1-4-18(23(28)26(37)38)25(36)32-11-9-31(10-12-32)16-5-7-17(8-6-16)33-24(29-30-27(33)39)20-13-19(15(2)3)21(34)14-22(20)35/h5-8,13-15,18,28,34-35H,4,9-12H2,1-3H3,(H,30,39)(H,37,38)/b28-23-/t18-/m0/s1
InChIKeyQAAFUGODEMYKKK-DFYKEDFYSA-N
XLogP2.54
TPSA175.84 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.59
LogP ≤ 52.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]piperazine-1-carbonyl]-2-iminopentanoic acid?
The IUPAC name of (3S)-3-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]piperazine-1-carbonyl]-2-iminopentanoic acid (CID 174746525) is (3S)-3-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]piperazine-1-carbonyl]-2-iminopentanoic acid.
What is the SMILES notation for (3S)-3-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]piperazine-1-carbonyl]-2-iminopentanoic acid?
The canonical SMILES for (3S)-3-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]piperazine-1-carbonyl]-2-iminopentanoic acid is [H]/N=C(\C(=O)O)[C@H](CC)C(=O)N1CCN(c2ccc(-n3c(-c4cc(C(C)C)c(O)cc4O)n[nH]c3=O)cc2)CC1.
What is the InChIKey of (3S)-3-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]piperazine-1-carbonyl]-2-iminopentanoic acid?
The InChIKey is QAAFUGODEMYKKK-DFYKEDFYSA-N. The full InChI is InChI=1S/C27H32N6O6/c1-4-18(23(28)26(37)38)25(36)32-11-9-31(10-12-32)16-5-7-17(8-6-16)33-24(29-30-27(33)39)20-13-19(15(2)3)21(34)14-22(20)35/h5-8,13-15,18,28,34-35H,4,9-12H2,1-3H3,(H,30,39)(H,37,38)/b28-23-/t18-/m0/s1.
What are the key properties of (3S)-3-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]piperazine-1-carbonyl]-2-iminopentanoic acid?
(3S)-3-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]piperazine-1-carbonyl]-2-iminopentanoic acid has a molecular weight of 536.59 g/mol, XLogP of 2.54, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]piperazine-1-carbonyl]-2-iminopentanoic acid is sourced from PubChem (CID 174746525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).