(2S)-2-[(2,2-diphenylacetyl)amino]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methylbutanamide

C27H29N3O4 — CID 136720882

IUPAC(2S)-2-[(2,2-diphenylacetyl)amino]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methylbutanamide
SMILESCOc1cc(/C=N\NC(=O)[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C(C)C)ccc1O
InChIInChI=1S/C27H29N3O4/c1-18(2)25(27(33)30-28-17-19-14-15-22(31)23(16-19)34-3)29-26(32)24(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-18,24-25,31H,1-3H3,(H,29,32)(H,30,33)/b28-17-/t25-/m0/s1
InChIKeyTUJILHVAWBJCEA-PFQJNYNCSA-N
MW459.55 g/mol
LogP3.82
Rot. Bonds9

About (2S)-2-[(2,2-diphenylacetyl)amino]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methylbutanamide

(2S)-2-[(2,2-diphenylacetyl)amino]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methylbutanamide (PubChem CID 136720882) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is (2S)-2-[(2,2-diphenylacetyl)amino]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[(2,2-diphenylacetyl)amino]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methylbutanamide
PubChem CID136720882
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name(2S)-2-[(2,2-diphenylacetyl)amino]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methylbutanamide
SMILESCOc1cc(/C=N\NC(=O)[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C(C)C)ccc1O
InChIInChI=1S/C27H29N3O4/c1-18(2)25(27(33)30-28-17-19-14-15-22(31)23(16-19)34-3)29-26(32)24(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-18,24-25,31H,1-3H3,(H,29,32)(H,30,33)/b28-17-/t25-/m0/s1
InChIKeyTUJILHVAWBJCEA-PFQJNYNCSA-N
XLogP3.82
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2,2-diphenylacetamide
CID 135679569
N-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-2,2-diphenylacetamide
CID 3462683
(2R)-2-hydroxy-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-phenylacetamide
CID 136914839
N-[(4-chlorophenyl)methylideneamino]-2-[(2,2-diphenylacetyl)amino]-3-methylbutanamide
CID 3130697
N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N-(1-phenylethyl)oxamide
CID 135699327
N-[(2R)-1-[(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 136861943
(2R)-2-hydroxy-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 137172631
2,4-dichloro-N-[1-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3436984
1,3-bis[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea
CID 135458974
2-[(2,2-diphenylacetyl)amino]-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methylbutanamide
CID 3130698
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135491260
N-[1-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 135614352

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,2-diphenylacetyl)amino]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methylbutanamide?
The IUPAC name of (2S)-2-[(2,2-diphenylacetyl)amino]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methylbutanamide (CID 136720882) is (2S)-2-[(2,2-diphenylacetyl)amino]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[(2,2-diphenylacetyl)amino]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methylbutanamide?
The canonical SMILES for (2S)-2-[(2,2-diphenylacetyl)amino]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methylbutanamide is COc1cc(/C=N\NC(=O)[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C(C)C)ccc1O.
What is the InChIKey of (2S)-2-[(2,2-diphenylacetyl)amino]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methylbutanamide?
The InChIKey is TUJILHVAWBJCEA-PFQJNYNCSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-18(2)25(27(33)30-28-17-19-14-15-22(31)23(16-19)34-3)29-26(32)24(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-18,24-25,31H,1-3H3,(H,29,32)(H,30,33)/b28-17-/t25-/m0/s1.
What are the key properties of (2S)-2-[(2,2-diphenylacetyl)amino]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methylbutanamide?
(2S)-2-[(2,2-diphenylacetyl)amino]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methylbutanamide has a molecular weight of 459.55 g/mol, XLogP of 3.82, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,2-diphenylacetyl)amino]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methylbutanamide is sourced from PubChem (CID 136720882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).