3-[[(2R)-2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]-3-(3,5-dichlorophenyl)propanoic acid

C24H23Cl2N5O5S — CID 139937975

IUPAC3-[[(2R)-2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]-3-(3,5-dichlorophenyl)propanoic acid
SMILESC[C@@H](NC(=O)c1csc(NC(=O)NCc2ccccc2)n1)C(=O)NC(CC(=O)O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C24H23Cl2N5O5S/c1-13(21(34)29-18(10-20(32)33)15-7-16(25)9-17(26)8-15)28-22(35)19-12-37-24(30-19)31-23(36)27-11-14-5-3-2-4-6-14/h2-9,12-13,18H,10-11H2,1H3,(H,28,35)(H,29,34)(H,32,33)(H2,27,30,31,36)/t13-,18?/m1/s1
InChIKeyOXUSSEHZGCXWFJ-YJJYDOSJSA-N
MW564.45 g/mol
LogP4.22
Rot. Bonds10

About 3-[[(2R)-2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]-3-(3,5-dichlorophenyl)propanoic acid

3-[[(2R)-2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]-3-(3,5-dichlorophenyl)propanoic acid (PubChem CID 139937975) has the molecular formula C24H23Cl2N5O5S and a molecular weight of 564.45 g/mol. Its IUPAC name is 3-[[(2R)-2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]-3-(3,5-dichlorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[[(2R)-2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]-3-(3,5-dichlorophenyl)propanoic acid
PubChem CID139937975
Molecular FormulaC24H23Cl2N5O5S
Molecular Weight564.45 g/mol
Exact Mass563.08
IUPAC Name3-[[(2R)-2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]-3-(3,5-dichlorophenyl)propanoic acid
SMILESC[C@@H](NC(=O)c1csc(NC(=O)NCc2ccccc2)n1)C(=O)NC(CC(=O)O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C24H23Cl2N5O5S/c1-13(21(34)29-18(10-20(32)33)15-7-16(25)9-17(26)8-15)28-22(35)19-12-37-24(30-19)31-23(36)27-11-14-5-3-2-4-6-14/h2-9,12-13,18H,10-11H2,1H3,(H,28,35)(H,29,34)(H,32,33)(H2,27,30,31,36)/t13-,18?/m1/s1
InChIKeyOXUSSEHZGCXWFJ-YJJYDOSJSA-N
XLogP4.22
TPSA149.52 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.45
LogP ≤ 54.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[(2S)-2-[[2-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]acetyl]amino]propanoyl]amino]-3-naphthalen-2-ylpropanoic acid
CID 139938024
2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetic acid
CID 18322900
ethyl 3-amino-3-[4-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]phenyl]propanoate
CID 18323071
1-benzyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)urea
CID 103616001
tert-butyl 2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetate
CID 56989070
3-(benzylcarbamoyl)-6-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]hexanoate
CID 18323121
(propanoylamino) 2-[2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]phenyl]acetate
CID 174390395
2-benzamido-N-benzyl-1,3-thiazole-4-carboxamide
CID 16914921
acetic acid;2-[[2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]amino]-4-oxobutanoic acid
CID 174402476
(3S)-3-[[4-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]-4-oxobutanoyl]amino]-4-[4-(2,2-dimethylpropyl)anilino]-4-oxobutanoic acid
CID 147820653
4-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]butanoic acid
CID 18322950
3-benzyl-4-[[4-[(2-chlorophenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 75992807

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]-3-(3,5-dichlorophenyl)propanoic acid?
The IUPAC name of 3-[[(2R)-2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]-3-(3,5-dichlorophenyl)propanoic acid (CID 139937975) is 3-[[(2R)-2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]-3-(3,5-dichlorophenyl)propanoic acid.
What is the SMILES notation for 3-[[(2R)-2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]-3-(3,5-dichlorophenyl)propanoic acid?
The canonical SMILES for 3-[[(2R)-2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]-3-(3,5-dichlorophenyl)propanoic acid is C[C@@H](NC(=O)c1csc(NC(=O)NCc2ccccc2)n1)C(=O)NC(CC(=O)O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3-[[(2R)-2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]-3-(3,5-dichlorophenyl)propanoic acid?
The InChIKey is OXUSSEHZGCXWFJ-YJJYDOSJSA-N. The full InChI is InChI=1S/C24H23Cl2N5O5S/c1-13(21(34)29-18(10-20(32)33)15-7-16(25)9-17(26)8-15)28-22(35)19-12-37-24(30-19)31-23(36)27-11-14-5-3-2-4-6-14/h2-9,12-13,18H,10-11H2,1H3,(H,28,35)(H,29,34)(H,32,33)(H2,27,30,31,36)/t13-,18?/m1/s1.
What are the key properties of 3-[[(2R)-2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]-3-(3,5-dichlorophenyl)propanoic acid?
3-[[(2R)-2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]-3-(3,5-dichlorophenyl)propanoic acid has a molecular weight of 564.45 g/mol, XLogP of 4.22, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]-3-(3,5-dichlorophenyl)propanoic acid is sourced from PubChem (CID 139937975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).