3-[[1-(5-bromothiophen-2-yl)sulfonyl-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid

C25H23BrFN3O6S2 — CID 23996956

IUPAC3-[[1-(5-bromothiophen-2-yl)sulfonyl-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESCc1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Br)s3)C2C(=O)NC(CC(=O)O)c2ccc(F)cc2)c1
InChIInChI=1S/C25H23BrFN3O6S2/c1-15-3-2-4-17(13-15)25(34)29-11-12-30(38(35,36)22-10-9-20(26)37-22)24(29)23(33)28-19(14-21(31)32)16-5-7-18(27)8-6-16/h2-10,13,19,24H,11-12,14H2,1H3,(H,28,33)(H,31,32)
InChIKeyILDCDDFXQIYOAU-UHFFFAOYSA-N
MW624.51 g/mol
LogP3.76
Rot. Bonds8

About 3-[[1-(5-bromothiophen-2-yl)sulfonyl-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid

3-[[1-(5-bromothiophen-2-yl)sulfonyl-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid (PubChem CID 23996956) has the molecular formula C25H23BrFN3O6S2 and a molecular weight of 624.51 g/mol. Its IUPAC name is 3-[[1-(5-bromothiophen-2-yl)sulfonyl-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[[1-(5-bromothiophen-2-yl)sulfonyl-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
PubChem CID23996956
Molecular FormulaC25H23BrFN3O6S2
Molecular Weight624.51 g/mol
Exact Mass623.02
IUPAC Name3-[[1-(5-bromothiophen-2-yl)sulfonyl-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESCc1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Br)s3)C2C(=O)NC(CC(=O)O)c2ccc(F)cc2)c1
InChIInChI=1S/C25H23BrFN3O6S2/c1-15-3-2-4-17(13-15)25(34)29-11-12-30(38(35,36)22-10-9-20(26)37-22)24(29)23(33)28-19(14-21(31)32)16-5-7-18(27)8-6-16/h2-10,13,19,24H,11-12,14H2,1H3,(H,28,33)(H,31,32)
InChIKeyILDCDDFXQIYOAU-UHFFFAOYSA-N
XLogP3.76
TPSA124.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.51
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-fluorophenyl)-3-[[1-(3-methylbenzoyl)-3-[(4-methylphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]propanoic acid
CID 23851237
3-[[1-(4-fluorophenyl)sulfonyl-3-(pyridine-4-carbonyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
CID 23988359
3-[[1-(3-chloro-4-fluorophenyl)sulfonyl-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 23793141
3-[[1-(3-fluorobenzoyl)-3-[(4-fluorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23964733
3-[[1-(3,4-difluorobenzoyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23932819
3-[[1-(3,4-dimethoxybenzoyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23854577
3-[[1-(3,4-dichlorophenyl)sulfonyl-3-(thiophene-2-carbonyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23965433
3-[[1-(3,4-dimethoxybenzoyl)-3-(4-fluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23931507
3-[[1-methoxycarbonyl-3-(3-methylbenzoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
CID 23736865
3-(4-fluorophenyl)-3-[[1-[(3-methylphenyl)carbamoyl]-3-phenoxycarbonylimidazolidine-2-carbonyl]amino]propanoic acid
CID 23826161
3-[[1-(3-chloro-4-fluorophenyl)sulfonyl-3-(4-fluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 23991397
3-[[1-(6-chloropyridine-3-carbonyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23820153

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(5-bromothiophen-2-yl)sulfonyl-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of 3-[[1-(5-bromothiophen-2-yl)sulfonyl-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid (CID 23996956) is 3-[[1-(5-bromothiophen-2-yl)sulfonyl-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for 3-[[1-(5-bromothiophen-2-yl)sulfonyl-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for 3-[[1-(5-bromothiophen-2-yl)sulfonyl-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid is Cc1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Br)s3)C2C(=O)NC(CC(=O)O)c2ccc(F)cc2)c1.
What is the InChIKey of 3-[[1-(5-bromothiophen-2-yl)sulfonyl-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is ILDCDDFXQIYOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrFN3O6S2/c1-15-3-2-4-17(13-15)25(34)29-11-12-30(38(35,36)22-10-9-20(26)37-22)24(29)23(33)28-19(14-21(31)32)16-5-7-18(27)8-6-16/h2-10,13,19,24H,11-12,14H2,1H3,(H,28,33)(H,31,32).
What are the key properties of 3-[[1-(5-bromothiophen-2-yl)sulfonyl-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid?
3-[[1-(5-bromothiophen-2-yl)sulfonyl-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 624.51 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(5-bromothiophen-2-yl)sulfonyl-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 23996956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).