3-[[2-[[2-(benzylcarbamoylamino)-5-phenyl-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid

C29H27N5O5S — CID 18322905

IUPAC3-[[2-[[2-(benzylcarbamoylamino)-5-phenyl-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)CC(NC(=O)CNC(=O)c1nc(NC(=O)NCc2ccccc2)sc1-c1ccccc1)c1ccccc1
InChIInChI=1S/C29H27N5O5S/c35-23(32-22(16-24(36)37)20-12-6-2-7-13-20)18-30-27(38)25-26(21-14-8-3-9-15-21)40-29(33-25)34-28(39)31-17-19-10-4-1-5-11-19/h1-15,22H,16-18H2,(H,30,38)(H,32,35)(H,36,37)(H2,31,33,34,39)
InChIKeyDQNRDOUHLWZVGP-UHFFFAOYSA-N
MW557.63 g/mol
LogP4.19
Rot. Bonds11

About 3-[[2-[[2-(benzylcarbamoylamino)-5-phenyl-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid

3-[[2-[[2-(benzylcarbamoylamino)-5-phenyl-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid (PubChem CID 18322905) has the molecular formula C29H27N5O5S and a molecular weight of 557.63 g/mol. Its IUPAC name is 3-[[2-[[2-(benzylcarbamoylamino)-5-phenyl-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[[2-[[2-(benzylcarbamoylamino)-5-phenyl-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid
PubChem CID18322905
Molecular FormulaC29H27N5O5S
Molecular Weight557.63 g/mol
Exact Mass557.17
IUPAC Name3-[[2-[[2-(benzylcarbamoylamino)-5-phenyl-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)CC(NC(=O)CNC(=O)c1nc(NC(=O)NCc2ccccc2)sc1-c1ccccc1)c1ccccc1
InChIInChI=1S/C29H27N5O5S/c35-23(32-22(16-24(36)37)20-12-6-2-7-13-20)18-30-27(38)25-26(21-14-8-3-9-15-21)40-29(33-25)34-28(39)31-17-19-10-4-1-5-11-19/h1-15,22H,16-18H2,(H,30,38)(H,32,35)(H,36,37)(H2,31,33,34,39)
InChIKeyDQNRDOUHLWZVGP-UHFFFAOYSA-N
XLogP4.19
TPSA149.52 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.63
LogP ≤ 54.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 3-[[2-[[2-(benzylcarbamoylamino)-5-phenyl-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

3-[[2-[[2-(diaminomethylideneamino)-5-phenyl-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 18322975
2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetic acid
CID 18322900
ethyl 3-phenyl-3-[[2-[[2-(2-phenylethylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]propanoate
CID 18322885
1-benzyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)urea
CID 103616001
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
3-[[2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid;hydrochloride
CID 70001978
3-[[(2R)-2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]-3-(3,5-dichlorophenyl)propanoic acid
CID 139937975
(3R)-3-(benzylamino)-3-phenylpropanoic acid
CID 753607
1-benzyl-3-[4-methyl-5-(3-nitrophenyl)-1,3-thiazol-2-yl]urea
CID 18322909
3-[[(2S)-2-[[2-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]acetyl]amino]propanoyl]amino]-3-naphthalen-2-ylpropanoic acid
CID 139938024
1-(4,5-diphenyl-1,3-thiazol-2-yl)-3-(pyridin-2-ylmethyl)urea
CID 35024520
1-benzyl-3-(6-methyl-1,3-benzothiazol-2-yl)urea
CID 42733059

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[2-(benzylcarbamoylamino)-5-phenyl-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 3-[[2-[[2-(benzylcarbamoylamino)-5-phenyl-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid (CID 18322905) is 3-[[2-[[2-(benzylcarbamoylamino)-5-phenyl-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[[2-[[2-(benzylcarbamoylamino)-5-phenyl-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[[2-[[2-(benzylcarbamoylamino)-5-phenyl-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid is O=C(O)CC(NC(=O)CNC(=O)c1nc(NC(=O)NCc2ccccc2)sc1-c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[[2-[[2-(benzylcarbamoylamino)-5-phenyl-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid?
The InChIKey is DQNRDOUHLWZVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O5S/c35-23(32-22(16-24(36)37)20-12-6-2-7-13-20)18-30-27(38)25-26(21-14-8-3-9-15-21)40-29(33-25)34-28(39)31-17-19-10-4-1-5-11-19/h1-15,22H,16-18H2,(H,30,38)(H,32,35)(H,36,37)(H2,31,33,34,39).
What are the key properties of 3-[[2-[[2-(benzylcarbamoylamino)-5-phenyl-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid?
3-[[2-[[2-(benzylcarbamoylamino)-5-phenyl-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 557.63 g/mol, XLogP of 4.19, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[2-(benzylcarbamoylamino)-5-phenyl-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 18322905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).