(2R)-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]pentanamide

C29H31N3O4 — CID 126021815

IUPAC(2R)-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]pentanamide
SMILESC#CCOc1ccc2ccccc2c1/C=N\NC(=O)[C@@H](CC(C)C)NC(=O)COc1ccccc1C
InChIInChI=1S/C29H31N3O4/c1-5-16-35-27-15-14-22-11-7-8-12-23(22)24(27)18-30-32-29(34)25(17-20(2)3)31-28(33)19-36-26-13-9-6-10-21(26)4/h1,6-15,18,20,25H,16-17,19H2,2-4H3,(H,31,33)(H,32,34)/b30-18-/t25-/m1/s1
InChIKeyOJBMEOLLQNNVPA-TZMKENEKSA-N
MW485.58 g/mol
LogP4.22
Rot. Bonds11

About (2R)-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]pentanamide

(2R)-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]pentanamide (PubChem CID 126021815) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is (2R)-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]pentanamide.

Molecular Properties

Compound Name(2R)-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]pentanamide
PubChem CID126021815
Molecular FormulaC29H31N3O4
Molecular Weight485.58 g/mol
Exact Mass485.23
IUPAC Name(2R)-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]pentanamide
SMILESC#CCOc1ccc2ccccc2c1/C=N\NC(=O)[C@@H](CC(C)C)NC(=O)COc1ccccc1C
InChIInChI=1S/C29H31N3O4/c1-5-16-35-27-15-14-22-11-7-8-12-23(22)24(27)18-30-32-29(34)25(17-20(2)3)31-28(33)19-36-26-13-9-6-10-21(26)4/h1,6-15,18,20,25H,16-17,19H2,2-4H3,(H,31,33)(H,32,34)/b30-18-/t25-/m1/s1
InChIKeyOJBMEOLLQNNVPA-TZMKENEKSA-N
XLogP4.22
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanamide
CID 137051376
(2R)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanamide
CID 137051359
(2R)-2-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-phenyl-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]propanamide
CID 126016819
N-(4-methylphenyl)-N'-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]butanediamide
CID 5021549
N-(2-methoxyphenyl)-N'-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]butanediamide
CID 5040927
4-chloro-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide
CID 7933000
(2S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-N-[(Z)-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-methylpentanamide
CID 126019114
2-amino-N-[(E)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide
CID 21370937
2-hydroxy-4-methoxy-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide
CID 126397384
(2S)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methylpentanamide
CID 126017278
N-(2-chlorophenyl)-N'-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]propanediamide
CID 4612998
(2R)-2-[(4-iodophenyl)sulfonylamino]-3-phenyl-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]propanamide
CID 126005241

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]pentanamide?
The IUPAC name of (2R)-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]pentanamide (CID 126021815) is (2R)-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]pentanamide.
What is the SMILES notation for (2R)-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]pentanamide?
The canonical SMILES for (2R)-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]pentanamide is C#CCOc1ccc2ccccc2c1/C=N\NC(=O)[C@@H](CC(C)C)NC(=O)COc1ccccc1C.
What is the InChIKey of (2R)-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]pentanamide?
The InChIKey is OJBMEOLLQNNVPA-TZMKENEKSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-5-16-35-27-15-14-22-11-7-8-12-23(22)24(27)18-30-32-29(34)25(17-20(2)3)31-28(33)19-36-26-13-9-6-10-21(26)4/h1,6-15,18,20,25H,16-17,19H2,2-4H3,(H,31,33)(H,32,34)/b30-18-/t25-/m1/s1.
What are the key properties of (2R)-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]pentanamide?
(2R)-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]pentanamide has a molecular weight of 485.58 g/mol, XLogP of 4.22, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]pentanamide is sourced from PubChem (CID 126021815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).