3-[[4-carbamoyl-3-[7-methyl-5-[(4-methylphenyl)carbamoylamino]cyclohepta-1,6-dien-1-yl]-1,2-thiazol-5-yl]carbamoylamino]propanoic acid

C24H28N6O5S — CID 155238526

IUPAC3-[[4-carbamoyl-3-[7-methyl-5-[(4-methylphenyl)carbamoylamino]cyclohepta-1,6-dien-1-yl]-1,2-thiazol-5-yl]carbamoylamino]propanoic acid
SMILESCC1=CC(NC(=O)Nc2ccc(C)cc2)CCC=C1c1nsc(NC(=O)NCCC(=O)O)c1C(N)=O
InChIInChI=1S/C24H28N6O5S/c1-13-6-8-15(9-7-13)27-24(35)28-16-4-3-5-17(14(2)12-16)20-19(21(25)33)22(36-30-20)29-23(34)26-11-10-18(31)32/h5-9,12,16H,3-4,10-11H2,1-2H3,(H2,25,33)(H,31,32)(H2,26,29,34)(H2,27,28,35)
InChIKeyUQKCFWCEOLIDQA-UHFFFAOYSA-N
MW512.59 g/mol
LogP3.46
Rot. Bonds8

About 3-[[4-carbamoyl-3-[7-methyl-5-[(4-methylphenyl)carbamoylamino]cyclohepta-1,6-dien-1-yl]-1,2-thiazol-5-yl]carbamoylamino]propanoic acid

3-[[4-carbamoyl-3-[7-methyl-5-[(4-methylphenyl)carbamoylamino]cyclohepta-1,6-dien-1-yl]-1,2-thiazol-5-yl]carbamoylamino]propanoic acid (PubChem CID 155238526) has the molecular formula C24H28N6O5S and a molecular weight of 512.59 g/mol. Its IUPAC name is 3-[[4-carbamoyl-3-[7-methyl-5-[(4-methylphenyl)carbamoylamino]cyclohepta-1,6-dien-1-yl]-1,2-thiazol-5-yl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-carbamoyl-3-[7-methyl-5-[(4-methylphenyl)carbamoylamino]cyclohepta-1,6-dien-1-yl]-1,2-thiazol-5-yl]carbamoylamino]propanoic acid
PubChem CID155238526
Molecular FormulaC24H28N6O5S
Molecular Weight512.59 g/mol
Exact Mass512.18
IUPAC Name3-[[4-carbamoyl-3-[7-methyl-5-[(4-methylphenyl)carbamoylamino]cyclohepta-1,6-dien-1-yl]-1,2-thiazol-5-yl]carbamoylamino]propanoic acid
SMILESCC1=CC(NC(=O)Nc2ccc(C)cc2)CCC=C1c1nsc(NC(=O)NCCC(=O)O)c1C(N)=O
InChIInChI=1S/C24H28N6O5S/c1-13-6-8-15(9-7-13)27-24(35)28-16-4-3-5-17(14(2)12-16)20-19(21(25)33)22(36-30-20)29-23(34)26-11-10-18(31)32/h5-9,12,16H,3-4,10-11H2,1-2H3,(H2,25,33)(H,31,32)(H2,26,29,34)(H2,27,28,35)
InChIKeyUQKCFWCEOLIDQA-UHFFFAOYSA-N
XLogP3.46
TPSA175.54 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.59
LogP ≤ 53.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 3-[[4-carbamoyl-3-[7-methyl-5-[(4-methylphenyl)carbamoylamino]cyclohepta-1,6-dien-1-yl]-1,2-thiazol-5-yl]carbamoylamino]propanoic acid with MolForge

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Related Compounds

3-[[4-carbamoyl-3-[2-methyl-4-(phenylcarbamoylamino)phenyl]-1,2-thiazol-5-yl]carbamoylamino]propanoic acid
CID 71621150
3-(4-aminophenyl)-5-(3-hydroxypropylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 86689230
3-[[4-carbamoyl-5-[2-methyl-4-(phenylcarbamoylamino)phenyl]-1,2-thiazol-3-yl]carbamoylamino]propanoic acid
CID 71620839
3-[[4-(methylsulfanylmethyl)phenyl]carbamoylamino]propanoic acid
CID 122079099
1-(4-aminobutyl)-3-(4-methylphenyl)urea;hydrochloride
CID 163284843
ethyl N-[4-carbamoyl-3-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]-1,2-thiazol-5-yl]carbamate
CID 71620836
4-[[3-(4-methylphenyl)-3-oxopropyl]carbamoylamino]benzoic acid
CID 108874435
6-[(4-carbamoylphenyl)carbamoylamino]hexanoic acid
CID 61185640
3-[(4-tert-butylphenyl)carbamoylamino]propanoic acid
CID 28510898
3-[(4-ethylphenyl)carbamoylamino]propanoic acid
CID 28510852
3-[[4-carbamoyl-3-(4-nitrophenyl)-1,2-thiazol-5-yl]carbamoylamino]propyl acetate
CID 71621784
3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]carbamoylamino]propanoic acid
CID 98035192

Frequently Asked Questions

What is the IUPAC name of 3-[[4-carbamoyl-3-[7-methyl-5-[(4-methylphenyl)carbamoylamino]cyclohepta-1,6-dien-1-yl]-1,2-thiazol-5-yl]carbamoylamino]propanoic acid?
The IUPAC name of 3-[[4-carbamoyl-3-[7-methyl-5-[(4-methylphenyl)carbamoylamino]cyclohepta-1,6-dien-1-yl]-1,2-thiazol-5-yl]carbamoylamino]propanoic acid (CID 155238526) is 3-[[4-carbamoyl-3-[7-methyl-5-[(4-methylphenyl)carbamoylamino]cyclohepta-1,6-dien-1-yl]-1,2-thiazol-5-yl]carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[[4-carbamoyl-3-[7-methyl-5-[(4-methylphenyl)carbamoylamino]cyclohepta-1,6-dien-1-yl]-1,2-thiazol-5-yl]carbamoylamino]propanoic acid?
The canonical SMILES for 3-[[4-carbamoyl-3-[7-methyl-5-[(4-methylphenyl)carbamoylamino]cyclohepta-1,6-dien-1-yl]-1,2-thiazol-5-yl]carbamoylamino]propanoic acid is CC1=CC(NC(=O)Nc2ccc(C)cc2)CCC=C1c1nsc(NC(=O)NCCC(=O)O)c1C(N)=O.
What is the InChIKey of 3-[[4-carbamoyl-3-[7-methyl-5-[(4-methylphenyl)carbamoylamino]cyclohepta-1,6-dien-1-yl]-1,2-thiazol-5-yl]carbamoylamino]propanoic acid?
The InChIKey is UQKCFWCEOLIDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O5S/c1-13-6-8-15(9-7-13)27-24(35)28-16-4-3-5-17(14(2)12-16)20-19(21(25)33)22(36-30-20)29-23(34)26-11-10-18(31)32/h5-9,12,16H,3-4,10-11H2,1-2H3,(H2,25,33)(H,31,32)(H2,26,29,34)(H2,27,28,35).
What are the key properties of 3-[[4-carbamoyl-3-[7-methyl-5-[(4-methylphenyl)carbamoylamino]cyclohepta-1,6-dien-1-yl]-1,2-thiazol-5-yl]carbamoylamino]propanoic acid?
3-[[4-carbamoyl-3-[7-methyl-5-[(4-methylphenyl)carbamoylamino]cyclohepta-1,6-dien-1-yl]-1,2-thiazol-5-yl]carbamoylamino]propanoic acid has a molecular weight of 512.59 g/mol, XLogP of 3.46, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-carbamoyl-3-[7-methyl-5-[(4-methylphenyl)carbamoylamino]cyclohepta-1,6-dien-1-yl]-1,2-thiazol-5-yl]carbamoylamino]propanoic acid is sourced from PubChem (CID 155238526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).