[2-(butylcarbamoylamino)-2-oxoethyl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate

C23H26ClN3O5 — CID 55418410

IUPAC[2-(butylcarbamoylamino)-2-oxoethyl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
SMILESCCCCNC(=O)NC(=O)COC(=O)CC(NC(=O)c1ccccc1Cl)c1ccccc1
InChIInChI=1S/C23H26ClN3O5/c1-2-3-13-25-23(31)27-20(28)15-32-21(29)14-19(16-9-5-4-6-10-16)26-22(30)17-11-7-8-12-18(17)24/h4-12,19H,2-3,13-15H2,1H3,(H,26,30)(H2,25,27,28,31)
InChIKeyYFHNVGLYAYEOMV-UHFFFAOYSA-N
MW459.93 g/mol
LogP3.37
Rot. Bonds10

About [2-(butylcarbamoylamino)-2-oxoethyl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate

[2-(butylcarbamoylamino)-2-oxoethyl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate (PubChem CID 55418410) has the molecular formula C23H26ClN3O5 and a molecular weight of 459.93 g/mol. Its IUPAC name is [2-(butylcarbamoylamino)-2-oxoethyl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Name[2-(butylcarbamoylamino)-2-oxoethyl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
PubChem CID55418410
Molecular FormulaC23H26ClN3O5
Molecular Weight459.93 g/mol
Exact Mass459.16
IUPAC Name[2-(butylcarbamoylamino)-2-oxoethyl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
SMILESCCCCNC(=O)NC(=O)COC(=O)CC(NC(=O)c1ccccc1Cl)c1ccccc1
InChIInChI=1S/C23H26ClN3O5/c1-2-3-13-25-23(31)27-20(28)15-32-21(29)14-19(16-9-5-4-6-10-16)26-22(30)17-11-7-8-12-18(17)24/h4-12,19H,2-3,13-15H2,1H3,(H,26,30)(H2,25,27,28,31)
InChIKeyYFHNVGLYAYEOMV-UHFFFAOYSA-N
XLogP3.37
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.93
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(1-phenylethylamino)ethyl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 55306218
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 42160727
2-chloro-N-[3-[3-(methylamino)propylamino]-3-oxo-1-phenylpropyl]benzamide
CID 119429690
[2-oxo-2-(propylcarbamoylamino)ethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 7838517
2-chloro-N-[3-[3-(methylamino)propylamino]-3-oxo-1-phenylpropyl]benzamide;hydrochloride
CID 119429689
[2-(4-carbamoylanilino)-2-oxoethyl] (3R)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 2519734
benzyl (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 7198296
N-[3-(2-butoxyanilino)-3-oxo-1-phenylpropyl]-2-chlorobenzamide
CID 60540296
(4-chlorophenyl) (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 7900869
[2-(3-fluoroanilino)-2-oxoethyl] (3R)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 2364120
cyanomethyl 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 42967927
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 7198264

Frequently Asked Questions

What is the IUPAC name of [2-(butylcarbamoylamino)-2-oxoethyl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate?
The IUPAC name of [2-(butylcarbamoylamino)-2-oxoethyl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate (CID 55418410) is [2-(butylcarbamoylamino)-2-oxoethyl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate.
What is the SMILES notation for [2-(butylcarbamoylamino)-2-oxoethyl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate?
The canonical SMILES for [2-(butylcarbamoylamino)-2-oxoethyl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate is CCCCNC(=O)NC(=O)COC(=O)CC(NC(=O)c1ccccc1Cl)c1ccccc1.
What is the InChIKey of [2-(butylcarbamoylamino)-2-oxoethyl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate?
The InChIKey is YFHNVGLYAYEOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O5/c1-2-3-13-25-23(31)27-20(28)15-32-21(29)14-19(16-9-5-4-6-10-16)26-22(30)17-11-7-8-12-18(17)24/h4-12,19H,2-3,13-15H2,1H3,(H,26,30)(H2,25,27,28,31).
What are the key properties of [2-(butylcarbamoylamino)-2-oxoethyl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate?
[2-(butylcarbamoylamino)-2-oxoethyl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate has a molecular weight of 459.93 g/mol, XLogP of 3.37, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butylcarbamoylamino)-2-oxoethyl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 55418410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).