[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-3-methylpentanoate

C20H22ClN3O5S — CID 55321812

IUPAC[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
SMILESCCC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1sccc1C(N)=O
InChIInChI=1S/C20H22ClN3O5S/c1-3-11(2)16(24-18(27)12-4-6-13(21)7-5-12)20(28)29-10-15(25)23-19-14(17(22)26)8-9-30-19/h4-9,11,16H,3,10H2,1-2H3,(H2,22,26)(H,23,25)(H,24,27)
InChIKeyUALMEFJHBKIBGF-UHFFFAOYSA-N
MW451.93 g/mol
LogP2.83
Rot. Bonds9

About [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-3-methylpentanoate

[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-3-methylpentanoate (PubChem CID 55321812) has the molecular formula C20H22ClN3O5S and a molecular weight of 451.93 g/mol. Its IUPAC name is [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-3-methylpentanoate.

Molecular Properties

Compound Name[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
PubChem CID55321812
Molecular FormulaC20H22ClN3O5S
Molecular Weight451.93 g/mol
Exact Mass451.10
IUPAC Name[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
SMILESCCC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1sccc1C(N)=O
InChIInChI=1S/C20H22ClN3O5S/c1-3-11(2)16(24-18(27)12-4-6-13(21)7-5-12)20(28)29-10-15(25)23-19-14(17(22)26)8-9-30-19/h4-9,11,16H,3,10H2,1-2H3,(H2,22,26)(H,23,25)(H,24,27)
InChIKeyUALMEFJHBKIBGF-UHFFFAOYSA-N
XLogP2.83
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.93
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-3-methylpentanoate with MolForge

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Related Compounds

[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 3557766
(2-amino-2-oxoethyl) (2R,3R)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 2455107
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 55321792
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-(2,4-dichlorophenoxy)propanoate
CID 4780391
[2-(2-carbamoylanilino)-2-oxoethyl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate
CID 7563374
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-(thiophene-2-carbonylamino)propanoate
CID 55484333
(2-oxo-2-pyrrolidin-1-ylethyl) 2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 78765173
(2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoic acid
CID 2363261
[2-(furan-2-ylmethylamino)-2-oxoethyl] (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 55926693
[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 31119569
(4-methoxyphenyl)methyl (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 16578612
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2527195

Frequently Asked Questions

What is the IUPAC name of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-3-methylpentanoate?
The IUPAC name of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-3-methylpentanoate (CID 55321812) is [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-3-methylpentanoate.
What is the SMILES notation for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-3-methylpentanoate?
The canonical SMILES for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-3-methylpentanoate is CCC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1sccc1C(N)=O.
What is the InChIKey of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-3-methylpentanoate?
The InChIKey is UALMEFJHBKIBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O5S/c1-3-11(2)16(24-18(27)12-4-6-13(21)7-5-12)20(28)29-10-15(25)23-19-14(17(22)26)8-9-30-19/h4-9,11,16H,3,10H2,1-2H3,(H2,22,26)(H,23,25)(H,24,27).
What are the key properties of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-3-methylpentanoate?
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-3-methylpentanoate has a molecular weight of 451.93 g/mol, XLogP of 2.83, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-3-methylpentanoate is sourced from PubChem (CID 55321812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).