(2S)-N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanamide

C24H30ClN3O5 — CID 137051376

IUPAC(2S)-N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanamide
SMILESCCOc1cc(/C=N\NC(=O)[C@H](CC(C)C)NC(=O)COc2ccccc2C)cc(Cl)c1O
InChIInChI=1S/C24H30ClN3O5/c1-5-32-21-12-17(11-18(25)23(21)30)13-26-28-24(31)19(10-15(2)3)27-22(29)14-33-20-9-7-6-8-16(20)4/h6-9,11-13,15,19,30H,5,10,14H2,1-4H3,(H,27,29)(H,28,31)/b26-13-/t19-/m0/s1
InChIKeyDUHKKRVKIGICCY-LAQMZXNUSA-N
MW475.97 g/mol
LogP3.81
Rot. Bonds11

About (2S)-N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanamide

(2S)-N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanamide (PubChem CID 137051376) has the molecular formula C24H30ClN3O5 and a molecular weight of 475.97 g/mol. Its IUPAC name is (2S)-N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanamide
PubChem CID137051376
Molecular FormulaC24H30ClN3O5
Molecular Weight475.97 g/mol
Exact Mass475.19
IUPAC Name(2S)-N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanamide
SMILESCCOc1cc(/C=N\NC(=O)[C@H](CC(C)C)NC(=O)COc2ccccc2C)cc(Cl)c1O
InChIInChI=1S/C24H30ClN3O5/c1-5-32-21-12-17(11-18(25)23(21)30)13-26-28-24(31)19(10-15(2)3)27-22(29)14-33-20-9-7-6-8-16(20)4/h6-9,11-13,15,19,30H,5,10,14H2,1-4H3,(H,27,29)(H,28,31)/b26-13-/t19-/m0/s1
InChIKeyDUHKKRVKIGICCY-LAQMZXNUSA-N
XLogP3.81
TPSA109.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.97
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanamide?
The IUPAC name of (2S)-N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanamide (CID 137051376) is (2S)-N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanamide.
What is the SMILES notation for (2S)-N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanamide?
The canonical SMILES for (2S)-N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanamide is CCOc1cc(/C=N\NC(=O)[C@H](CC(C)C)NC(=O)COc2ccccc2C)cc(Cl)c1O.
What is the InChIKey of (2S)-N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanamide?
The InChIKey is DUHKKRVKIGICCY-LAQMZXNUSA-N. The full InChI is InChI=1S/C24H30ClN3O5/c1-5-32-21-12-17(11-18(25)23(21)30)13-26-28-24(31)19(10-15(2)3)27-22(29)14-33-20-9-7-6-8-16(20)4/h6-9,11-13,15,19,30H,5,10,14H2,1-4H3,(H,27,29)(H,28,31)/b26-13-/t19-/m0/s1.
What are the key properties of (2S)-N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanamide?
(2S)-N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanamide has a molecular weight of 475.97 g/mol, XLogP of 3.81, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanamide is sourced from PubChem (CID 137051376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).