3-(1,3-dioxoisoindol-2-yl)propyl 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate

C27H23ClN2O5 — CID 55373722

IUPAC3-(1,3-dioxoisoindol-2-yl)propyl 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
SMILESO=C(CC(NC(=O)c1ccccc1Cl)c1ccccc1)OCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H23ClN2O5/c28-22-14-7-6-13-21(22)25(32)29-23(18-9-2-1-3-10-18)17-24(31)35-16-8-15-30-26(33)19-11-4-5-12-20(19)27(30)34/h1-7,9-14,23H,8,15-17H2,(H,29,32)
InChIKeyUYHANSRCFHHGGH-UHFFFAOYSA-N
MW490.94 g/mol
LogP4.43
Rot. Bonds9

About 3-(1,3-dioxoisoindol-2-yl)propyl 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate

3-(1,3-dioxoisoindol-2-yl)propyl 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate (PubChem CID 55373722) has the molecular formula C27H23ClN2O5 and a molecular weight of 490.94 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)propyl 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)propyl 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
PubChem CID55373722
Molecular FormulaC27H23ClN2O5
Molecular Weight490.94 g/mol
Exact Mass490.13
IUPAC Name3-(1,3-dioxoisoindol-2-yl)propyl 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
SMILESO=C(CC(NC(=O)c1ccccc1Cl)c1ccccc1)OCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H23ClN2O5/c28-22-14-7-6-13-21(22)25(32)29-23(18-9-2-1-3-10-18)17-24(31)35-16-8-15-30-26(33)19-11-4-5-12-20(19)27(30)34/h1-7,9-14,23H,8,15-17H2,(H,29,32)
InChIKeyUYHANSRCFHHGGH-UHFFFAOYSA-N
XLogP4.43
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.94
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 7198296
[2-oxo-2-(1-phenylethylamino)ethyl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 55306218
(4-chlorophenyl) (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 7900869
3-(1,3-dioxoisoindol-2-yl)propyl 2-benzamido-2-phenylacetate
CID 55460217
(2-oxo-2-phenothiazin-10-ylethyl) 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 4043095
2-chloro-N-[(1R)-2-hydroxy-1-phenylethyl]benzamide
CID 39374837
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 7198264
ethyl 3-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-3-(4-methylphenyl)propanoate
CID 5115973
ethyl (3R)-3-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-3-(4-methylphenyl)propanoate
CID 40849661
3-(1,3-dioxoisoindol-2-yl)propyl 2-methoxyacetate
CID 110495069
[2-(butylcarbamoylamino)-2-oxoethyl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 55418410
(3,5-dimethyl-1,2-oxazol-4-yl)methyl (3R)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 7870128

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxoisoindol-2-yl)propyl 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)propyl 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate (CID 55373722) is 3-(1,3-dioxoisoindol-2-yl)propyl 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)propyl 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)propyl 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate is O=C(CC(NC(=O)c1ccccc1Cl)c1ccccc1)OCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)propyl 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate?
The InChIKey is UYHANSRCFHHGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2O5/c28-22-14-7-6-13-21(22)25(32)29-23(18-9-2-1-3-10-18)17-24(31)35-16-8-15-30-26(33)19-11-4-5-12-20(19)27(30)34/h1-7,9-14,23H,8,15-17H2,(H,29,32).
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)propyl 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate?
3-(1,3-dioxoisoindol-2-yl)propyl 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate has a molecular weight of 490.94 g/mol, XLogP of 4.43, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxoisoindol-2-yl)propyl 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 55373722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).