3-cyclohexyl-3-[[1-(3,4-dichlorobenzoyl)-3-thiophen-2-ylsulfonylimidazolidine-2-carbonyl]amino]propanoic acid

C24H27Cl2N3O6S2 — CID 23792699

IUPAC3-cyclohexyl-3-[[1-(3,4-dichlorobenzoyl)-3-thiophen-2-ylsulfonylimidazolidine-2-carbonyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)C1N(C(=O)c2ccc(Cl)c(Cl)c2)CCN1S(=O)(=O)c1cccs1)C1CCCCC1
InChIInChI=1S/C24H27Cl2N3O6S2/c25-17-9-8-16(13-18(17)26)24(33)28-10-11-29(37(34,35)21-7-4-12-36-21)23(28)22(32)27-19(14-20(30)31)15-5-2-1-3-6-15/h4,7-9,12-13,15,19,23H,1-3,5-6,10-11,14H2,(H,27,32)(H,30,31)
InChIKeySXXJPDLULRAIHX-UHFFFAOYSA-N
MW588.54 g/mol
LogP4.07
Rot. Bonds8

About 3-cyclohexyl-3-[[1-(3,4-dichlorobenzoyl)-3-thiophen-2-ylsulfonylimidazolidine-2-carbonyl]amino]propanoic acid

3-cyclohexyl-3-[[1-(3,4-dichlorobenzoyl)-3-thiophen-2-ylsulfonylimidazolidine-2-carbonyl]amino]propanoic acid (PubChem CID 23792699) has the molecular formula C24H27Cl2N3O6S2 and a molecular weight of 588.54 g/mol. Its IUPAC name is 3-cyclohexyl-3-[[1-(3,4-dichlorobenzoyl)-3-thiophen-2-ylsulfonylimidazolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-cyclohexyl-3-[[1-(3,4-dichlorobenzoyl)-3-thiophen-2-ylsulfonylimidazolidine-2-carbonyl]amino]propanoic acid
PubChem CID23792699
Molecular FormulaC24H27Cl2N3O6S2
Molecular Weight588.54 g/mol
Exact Mass587.07
IUPAC Name3-cyclohexyl-3-[[1-(3,4-dichlorobenzoyl)-3-thiophen-2-ylsulfonylimidazolidine-2-carbonyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)C1N(C(=O)c2ccc(Cl)c(Cl)c2)CCN1S(=O)(=O)c1cccs1)C1CCCCC1
InChIInChI=1S/C24H27Cl2N3O6S2/c25-17-9-8-16(13-18(17)26)24(33)28-10-11-29(37(34,35)21-7-4-12-36-21)23(28)22(32)27-19(14-20(30)31)15-5-2-1-3-6-15/h4,7-9,12-13,15,19,23H,1-3,5-6,10-11,14H2,(H,27,32)(H,30,31)
InChIKeySXXJPDLULRAIHX-UHFFFAOYSA-N
XLogP4.07
TPSA124.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.54
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-3-[[1-(3,4-dichlorobenzoyl)-3-thiophen-2-ylsulfonylimidazolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-cyclohexyl-3-[[1-(3,4-dichlorobenzoyl)-3-thiophen-2-ylsulfonylimidazolidine-2-carbonyl]amino]propanoic acid (CID 23792699) is 3-cyclohexyl-3-[[1-(3,4-dichlorobenzoyl)-3-thiophen-2-ylsulfonylimidazolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-cyclohexyl-3-[[1-(3,4-dichlorobenzoyl)-3-thiophen-2-ylsulfonylimidazolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-cyclohexyl-3-[[1-(3,4-dichlorobenzoyl)-3-thiophen-2-ylsulfonylimidazolidine-2-carbonyl]amino]propanoic acid is O=C(O)CC(NC(=O)C1N(C(=O)c2ccc(Cl)c(Cl)c2)CCN1S(=O)(=O)c1cccs1)C1CCCCC1.
What is the InChIKey of 3-cyclohexyl-3-[[1-(3,4-dichlorobenzoyl)-3-thiophen-2-ylsulfonylimidazolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is SXXJPDLULRAIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2N3O6S2/c25-17-9-8-16(13-18(17)26)24(33)28-10-11-29(37(34,35)21-7-4-12-36-21)23(28)22(32)27-19(14-20(30)31)15-5-2-1-3-6-15/h4,7-9,12-13,15,19,23H,1-3,5-6,10-11,14H2,(H,27,32)(H,30,31).
What are the key properties of 3-cyclohexyl-3-[[1-(3,4-dichlorobenzoyl)-3-thiophen-2-ylsulfonylimidazolidine-2-carbonyl]amino]propanoic acid?
3-cyclohexyl-3-[[1-(3,4-dichlorobenzoyl)-3-thiophen-2-ylsulfonylimidazolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 588.54 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-3-[[1-(3,4-dichlorobenzoyl)-3-thiophen-2-ylsulfonylimidazolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 23792699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).