(3R)-3-[[6-[(4-amino-3,5-dichlorobenzoyl)amino]-2-thiophen-2-ylhexanoyl]amino]-4-oxobutanoic acid

C21H23Cl2N3O5S — CID 10051688

IUPAC(3R)-3-[[6-[(4-amino-3,5-dichlorobenzoyl)amino]-2-thiophen-2-ylhexanoyl]amino]-4-oxobutanoic acid
SMILESNc1c(Cl)cc(C(=O)NCCCCC(C(=O)N[C@@H](C=O)CC(=O)O)c2cccs2)cc1Cl
InChIInChI=1S/C21H23Cl2N3O5S/c22-15-8-12(9-16(23)19(15)24)20(30)25-6-2-1-4-14(17-5-3-7-32-17)21(31)26-13(11-27)10-18(28)29/h3,5,7-9,11,13-14H,1-2,4,6,10,24H2,(H,25,30)(H,26,31)(H,28,29)/t13-,14?/m1/s1
InChIKeyNWCDLELBYQSYCC-KWCCSABGSA-N
MW500.40 g/mol
LogP3.48
Rot. Bonds12

About (3R)-3-[[6-[(4-amino-3,5-dichlorobenzoyl)amino]-2-thiophen-2-ylhexanoyl]amino]-4-oxobutanoic acid

(3R)-3-[[6-[(4-amino-3,5-dichlorobenzoyl)amino]-2-thiophen-2-ylhexanoyl]amino]-4-oxobutanoic acid (PubChem CID 10051688) has the molecular formula C21H23Cl2N3O5S and a molecular weight of 500.40 g/mol. Its IUPAC name is (3R)-3-[[6-[(4-amino-3,5-dichlorobenzoyl)amino]-2-thiophen-2-ylhexanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-3-[[6-[(4-amino-3,5-dichlorobenzoyl)amino]-2-thiophen-2-ylhexanoyl]amino]-4-oxobutanoic acid
PubChem CID10051688
Molecular FormulaC21H23Cl2N3O5S
Molecular Weight500.40 g/mol
Exact Mass499.07
IUPAC Name(3R)-3-[[6-[(4-amino-3,5-dichlorobenzoyl)amino]-2-thiophen-2-ylhexanoyl]amino]-4-oxobutanoic acid
SMILESNc1c(Cl)cc(C(=O)NCCCCC(C(=O)N[C@@H](C=O)CC(=O)O)c2cccs2)cc1Cl
InChIInChI=1S/C21H23Cl2N3O5S/c22-15-8-12(9-16(23)19(15)24)20(30)25-6-2-1-4-14(17-5-3-7-32-17)21(31)26-13(11-27)10-18(28)29/h3,5,7-9,11,13-14H,1-2,4,6,10,24H2,(H,25,30)(H,26,31)(H,28,29)/t13-,14?/m1/s1
InChIKeyNWCDLELBYQSYCC-KWCCSABGSA-N
XLogP3.48
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.40
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3,5-dichloro-N-[6-oxo-6-(2-oxoethylamino)-5-thiophen-2-ylhexyl]benzamide
CID 142840862
5-[[6-[[(2R)-1-carboxy-3-oxopropan-2-yl]amino]-6-oxo-5-thiophen-2-ylhexyl]sulfamoyl]-2-hydroxybenzoic acid
CID 10255842
4-amino-3,5-dichloro-N-pentylbenzamide
CID 82786165
4-amino-3,5-dichloro-N-(3-hydroxybutyl)benzamide
CID 82832737
4-amino-3,5-dichloro-N-octylbenzamide
CID 82832749
4-oxo-3-[[6-[[4-(quinoxalin-2-ylamino)benzoyl]amino]-2-thiophen-2-ylhexanoyl]amino]pentanoic acid
CID 21158768
4-amino-3,5-dichloro-N-(5-methoxypentyl)benzamide
CID 103872832
4-amino-3,5-dichloro-N-[4-(dimethylamino)butyl]benzamide
CID 82833147
4-amino-3-chloro-N-(5-methylhexyl)benzamide
CID 115325439
3-[[6-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-6-oxo-5-phenylhexyl]sulfamoyl]benzoic acid
CID 23645130
4-amino-3,5-dichloro-N-[3-(2-methylpropoxy)propyl]benzamide
CID 82787820
4-oxo-4-(propylamino)-3-thiophen-2-ylbutanoic acid
CID 112515750

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[6-[(4-amino-3,5-dichlorobenzoyl)amino]-2-thiophen-2-ylhexanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3R)-3-[[6-[(4-amino-3,5-dichlorobenzoyl)amino]-2-thiophen-2-ylhexanoyl]amino]-4-oxobutanoic acid (CID 10051688) is (3R)-3-[[6-[(4-amino-3,5-dichlorobenzoyl)amino]-2-thiophen-2-ylhexanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3R)-3-[[6-[(4-amino-3,5-dichlorobenzoyl)amino]-2-thiophen-2-ylhexanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3R)-3-[[6-[(4-amino-3,5-dichlorobenzoyl)amino]-2-thiophen-2-ylhexanoyl]amino]-4-oxobutanoic acid is Nc1c(Cl)cc(C(=O)NCCCCC(C(=O)N[C@@H](C=O)CC(=O)O)c2cccs2)cc1Cl.
What is the InChIKey of (3R)-3-[[6-[(4-amino-3,5-dichlorobenzoyl)amino]-2-thiophen-2-ylhexanoyl]amino]-4-oxobutanoic acid?
The InChIKey is NWCDLELBYQSYCC-KWCCSABGSA-N. The full InChI is InChI=1S/C21H23Cl2N3O5S/c22-15-8-12(9-16(23)19(15)24)20(30)25-6-2-1-4-14(17-5-3-7-32-17)21(31)26-13(11-27)10-18(28)29/h3,5,7-9,11,13-14H,1-2,4,6,10,24H2,(H,25,30)(H,26,31)(H,28,29)/t13-,14?/m1/s1.
What are the key properties of (3R)-3-[[6-[(4-amino-3,5-dichlorobenzoyl)amino]-2-thiophen-2-ylhexanoyl]amino]-4-oxobutanoic acid?
(3R)-3-[[6-[(4-amino-3,5-dichlorobenzoyl)amino]-2-thiophen-2-ylhexanoyl]amino]-4-oxobutanoic acid has a molecular weight of 500.40 g/mol, XLogP of 3.48, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[6-[(4-amino-3,5-dichlorobenzoyl)amino]-2-thiophen-2-ylhexanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 10051688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).