[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 3-[(2-methylbenzoyl)amino]propanoate

C21H29N3O5 — CID 55426217

IUPAC[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 3-[(2-methylbenzoyl)amino]propanoate
SMILESCc1ccccc1C(=O)NCCC(=O)OCC(=O)NC(=O)NC1CCCCC1C
InChIInChI=1S/C21H29N3O5/c1-14-7-3-5-9-16(14)20(27)22-12-11-19(26)29-13-18(25)24-21(28)23-17-10-6-4-8-15(17)2/h3,5,7,9,15,17H,4,6,8,10-13H2,1-2H3,(H,22,27)(H2,23,24,25,28)
InChIKeyITQVHUUTTRNOEY-UHFFFAOYSA-N
MW403.48 g/mol
LogP2.06
Rot. Bonds7

About [2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 3-[(2-methylbenzoyl)amino]propanoate

[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 3-[(2-methylbenzoyl)amino]propanoate (PubChem CID 55426217) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is [2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 3-[(2-methylbenzoyl)amino]propanoate.

Molecular Properties

Compound Name[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 3-[(2-methylbenzoyl)amino]propanoate
PubChem CID55426217
Molecular FormulaC21H29N3O5
Molecular Weight403.48 g/mol
Exact Mass403.21
IUPAC Name[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 3-[(2-methylbenzoyl)amino]propanoate
SMILESCc1ccccc1C(=O)NCCC(=O)OCC(=O)NC(=O)NC1CCCCC1C
InChIInChI=1S/C21H29N3O5/c1-14-7-3-5-9-16(14)20(27)22-12-11-19(26)29-13-18(25)24-21(28)23-17-10-6-4-8-15(17)2/h3,5,7,9,15,17H,4,6,8,10-13H2,1-2H3,(H,22,27)(H2,23,24,25,28)
InChIKeyITQVHUUTTRNOEY-UHFFFAOYSA-N
XLogP2.06
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 3-[(2-methylbenzoyl)amino]propanoate with MolForge

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Related Compounds

[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-phenoxyacetate
CID 11920173
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-hydroxybenzoate
CID 7798258
[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(2-carbamoylphenoxy)acetate
CID 11924557
2-methyl-N-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]benzamide
CID 47005564
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] naphthalene-1-carboxylate
CID 8707372
2-methyl-N-[(1R,2S)-2-methylcyclohexyl]benzamide
CID 804412
[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate
CID 46791952
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 11929185
[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7838244
2-chloro-N-[3-[(2-methylcyclohexyl)amino]-3-oxopropyl]benzamide
CID 47004575
2-chloro-N-[3-[[(1S,2S)-2-methylcyclohexyl]amino]-3-oxopropyl]benzamide
CID 7976266
2-chloro-N-[3-[[(1R,2R)-2-methylcyclohexyl]amino]-3-oxopropyl]benzamide
CID 7976258

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 3-[(2-methylbenzoyl)amino]propanoate?
The IUPAC name of [2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 3-[(2-methylbenzoyl)amino]propanoate (CID 55426217) is [2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 3-[(2-methylbenzoyl)amino]propanoate.
What is the SMILES notation for [2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 3-[(2-methylbenzoyl)amino]propanoate?
The canonical SMILES for [2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 3-[(2-methylbenzoyl)amino]propanoate is Cc1ccccc1C(=O)NCCC(=O)OCC(=O)NC(=O)NC1CCCCC1C.
What is the InChIKey of [2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 3-[(2-methylbenzoyl)amino]propanoate?
The InChIKey is ITQVHUUTTRNOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5/c1-14-7-3-5-9-16(14)20(27)22-12-11-19(26)29-13-18(25)24-21(28)23-17-10-6-4-8-15(17)2/h3,5,7,9,15,17H,4,6,8,10-13H2,1-2H3,(H,22,27)(H2,23,24,25,28).
What are the key properties of [2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 3-[(2-methylbenzoyl)amino]propanoate?
[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 3-[(2-methylbenzoyl)amino]propanoate has a molecular weight of 403.48 g/mol, XLogP of 2.06, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 3-[(2-methylbenzoyl)amino]propanoate is sourced from PubChem (CID 55426217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).