(2R)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-phenylpropanamide

C25H22Cl3N3O4 — CID 137051462

IUPAC(2R)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-phenylpropanamide
SMILESC[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N[C@H](Cc1ccccc1)C(=O)N/N=C\c1cc(Cl)ccc1O
InChIInChI=1S/C25H22Cl3N3O4/c1-15(35-23-10-8-19(27)13-20(23)28)24(33)30-21(11-16-5-3-2-4-6-16)25(34)31-29-14-17-12-18(26)7-9-22(17)32/h2-10,12-15,21,32H,11H2,1H3,(H,30,33)(H,31,34)/b29-14-/t15-,21+/m0/s1
InChIKeyTYDTXURBZXRRIB-IPDAWZRPSA-N
MW534.83 g/mol
LogP5.00
Rot. Bonds9

About (2R)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-phenylpropanamide

(2R)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-phenylpropanamide (PubChem CID 137051462) has the molecular formula C25H22Cl3N3O4 and a molecular weight of 534.83 g/mol. Its IUPAC name is (2R)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-phenylpropanamide
PubChem CID137051462
Molecular FormulaC25H22Cl3N3O4
Molecular Weight534.83 g/mol
Exact Mass533.07
IUPAC Name(2R)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-phenylpropanamide
SMILESC[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N[C@H](Cc1ccccc1)C(=O)N/N=C\c1cc(Cl)ccc1O
InChIInChI=1S/C25H22Cl3N3O4/c1-15(35-23-10-8-19(27)13-20(23)28)24(33)30-21(11-16-5-3-2-4-6-16)25(34)31-29-14-17-12-18(26)7-9-22(17)32/h2-10,12-15,21,32H,11H2,1H3,(H,30,33)(H,31,34)/b29-14-/t15-,21+/m0/s1
InChIKeyTYDTXURBZXRRIB-IPDAWZRPSA-N
XLogP5.00
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.83
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

(2S)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-phenylpropanamide
CID 137081024
(2R)-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-phenylpropanamide
CID 137051493
(2R)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-3-phenylpropanamide
CID 137051264
2-[2-(2,4-dichlorophenoxy)propanoylamino]-3-phenylpropanoic acid
CID 3454202
(2R)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-phenyl-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]propanamide
CID 126016819
(2S)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]-3-phenylpropanamide
CID 126019085
4-[(Z)-[[(2R)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methylpentanoyl]hydrazinylidene]methyl]benzoic acid
CID 126024150
2-(2,4-dichlorophenoxy)-N-[(4-phenylmethoxyphenyl)methylideneamino]propanamide
CID 3295271
(2S)-2-(2,4-dichlorophenoxy)-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 7506039
(2S)-2-(2,4-dichlorophenoxy)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 7506041
benzyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 126005396
2-(2,4-dichlorophenoxy)-N-[(2,3-difluorophenyl)methylideneamino]propanamide
CID 4924893

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-phenylpropanamide (CID 137051462) is (2R)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-phenylpropanamide is C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N[C@H](Cc1ccccc1)C(=O)N/N=C\c1cc(Cl)ccc1O.
What is the InChIKey of (2R)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-phenylpropanamide?
The InChIKey is TYDTXURBZXRRIB-IPDAWZRPSA-N. The full InChI is InChI=1S/C25H22Cl3N3O4/c1-15(35-23-10-8-19(27)13-20(23)28)24(33)30-21(11-16-5-3-2-4-6-16)25(34)31-29-14-17-12-18(26)7-9-22(17)32/h2-10,12-15,21,32H,11H2,1H3,(H,30,33)(H,31,34)/b29-14-/t15-,21+/m0/s1.
What are the key properties of (2R)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-phenylpropanamide?
(2R)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-phenylpropanamide has a molecular weight of 534.83 g/mol, XLogP of 5.00, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 137051462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).