ethyl 4-[[3-methyl-2-[(2-methylphenyl)carbamoylamino]pentanoyl]amino]benzoate

C23H29N3O4 — CID 42707295

IUPACethyl 4-[[3-methyl-2-[(2-methylphenyl)carbamoylamino]pentanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(NC(=O)Nc2ccccc2C)C(C)CC)cc1
InChIInChI=1S/C23H29N3O4/c1-5-15(3)20(26-23(29)25-19-10-8-7-9-16(19)4)21(27)24-18-13-11-17(12-14-18)22(28)30-6-2/h7-15,20H,5-6H2,1-4H3,(H,24,27)(H2,25,26,29)
InChIKeyIBBHHRMZVGKSMQ-UHFFFAOYSA-N
MW411.50 g/mol
LogP4.35
Rot. Bonds8

About ethyl 4-[[3-methyl-2-[(2-methylphenyl)carbamoylamino]pentanoyl]amino]benzoate

ethyl 4-[[3-methyl-2-[(2-methylphenyl)carbamoylamino]pentanoyl]amino]benzoate (PubChem CID 42707295) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is ethyl 4-[[3-methyl-2-[(2-methylphenyl)carbamoylamino]pentanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-methyl-2-[(2-methylphenyl)carbamoylamino]pentanoyl]amino]benzoate
PubChem CID42707295
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Nameethyl 4-[[3-methyl-2-[(2-methylphenyl)carbamoylamino]pentanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(NC(=O)Nc2ccccc2C)C(C)CC)cc1
InChIInChI=1S/C23H29N3O4/c1-5-15(3)20(26-23(29)25-19-10-8-7-9-16(19)4)21(27)24-18-13-11-17(12-14-18)22(28)30-6-2/h7-15,20H,5-6H2,1-4H3,(H,24,27)(H2,25,26,29)
InChIKeyIBBHHRMZVGKSMQ-UHFFFAOYSA-N
XLogP4.35
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[[3-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]benzoate
CID 42707289
ethyl 4-[[(2S,3R)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]pentan-2-yl]carbamoylamino]benzoate
CID 93100362
ethyl 4-[[2-(furan-2-carbonylamino)-3-methylpentanoyl]amino]benzoate
CID 45076855
ethyl 4-[[2-(cyclobutanecarbonylamino)-3-methylpentanoyl]amino]benzoate
CID 42705989
ethyl 4-[[(2-methylphenyl)carbamoylamino]methyl]benzoate
CID 108894223
ethyl 4-[(2-propan-2-ylphenyl)carbamoylamino]benzoate
CID 108991621
ethyl 4-[(2-hydroxyphenyl)carbamoylamino]benzoate
CID 108871366
ethyl 4-[[(2R)-2-[(2-benzamidobenzoyl)amino]-3-methylbutanoyl]amino]benzoate
CID 41190715
ethyl 4-(2-chloropropanoylamino)benzoate
CID 42599434
ethyl 4-(2-aminobutanoylamino)benzoate
CID 61252115
N-[(2S,3S)-3-methyl-1-(4-methylanilino)-1-oxopentan-2-yl]benzamide
CID 9138580
[2-(2-methylanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 2378879

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-methyl-2-[(2-methylphenyl)carbamoylamino]pentanoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[3-methyl-2-[(2-methylphenyl)carbamoylamino]pentanoyl]amino]benzoate (CID 42707295) is ethyl 4-[[3-methyl-2-[(2-methylphenyl)carbamoylamino]pentanoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[3-methyl-2-[(2-methylphenyl)carbamoylamino]pentanoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[3-methyl-2-[(2-methylphenyl)carbamoylamino]pentanoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C(NC(=O)Nc2ccccc2C)C(C)CC)cc1.
What is the InChIKey of ethyl 4-[[3-methyl-2-[(2-methylphenyl)carbamoylamino]pentanoyl]amino]benzoate?
The InChIKey is IBBHHRMZVGKSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-5-15(3)20(26-23(29)25-19-10-8-7-9-16(19)4)21(27)24-18-13-11-17(12-14-18)22(28)30-6-2/h7-15,20H,5-6H2,1-4H3,(H,24,27)(H2,25,26,29).
What are the key properties of ethyl 4-[[3-methyl-2-[(2-methylphenyl)carbamoylamino]pentanoyl]amino]benzoate?
ethyl 4-[[3-methyl-2-[(2-methylphenyl)carbamoylamino]pentanoyl]amino]benzoate has a molecular weight of 411.50 g/mol, XLogP of 4.35, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-methyl-2-[(2-methylphenyl)carbamoylamino]pentanoyl]amino]benzoate is sourced from PubChem (CID 42707295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).