3-[[1-benzylsulfonyl-3-(5-methyl-1,2-oxazole-3-carbonyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid

C25H32N4O7S — CID 23790319

IUPAC3-[[1-benzylsulfonyl-3-(5-methyl-1,2-oxazole-3-carbonyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid
SMILESCc1cc(C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)C2C(=O)NC(CC(=O)O)C2CCCCC2)no1
InChIInChI=1S/C25H32N4O7S/c1-17-14-21(27-36-17)25(33)28-12-13-29(37(34,35)16-18-8-4-2-5-9-18)24(28)23(32)26-20(15-22(30)31)19-10-6-3-7-11-19/h2,4-5,8-9,14,19-20,24H,3,6-7,10-13,15-16H2,1H3,(H,26,32)(H,30,31)
InChIKeyHGVWHDBKXZMESN-UHFFFAOYSA-N
MW532.62 g/mol
LogP2.14
Rot. Bonds9

About 3-[[1-benzylsulfonyl-3-(5-methyl-1,2-oxazole-3-carbonyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid

3-[[1-benzylsulfonyl-3-(5-methyl-1,2-oxazole-3-carbonyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid (PubChem CID 23790319) has the molecular formula C25H32N4O7S and a molecular weight of 532.62 g/mol. Its IUPAC name is 3-[[1-benzylsulfonyl-3-(5-methyl-1,2-oxazole-3-carbonyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid.

Molecular Properties

Compound Name3-[[1-benzylsulfonyl-3-(5-methyl-1,2-oxazole-3-carbonyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid
PubChem CID23790319
Molecular FormulaC25H32N4O7S
Molecular Weight532.62 g/mol
Exact Mass532.20
IUPAC Name3-[[1-benzylsulfonyl-3-(5-methyl-1,2-oxazole-3-carbonyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid
SMILESCc1cc(C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)C2C(=O)NC(CC(=O)O)C2CCCCC2)no1
InChIInChI=1S/C25H32N4O7S/c1-17-14-21(27-36-17)25(33)28-12-13-29(37(34,35)16-18-8-4-2-5-9-18)24(28)23(32)26-20(15-22(30)31)19-10-6-3-7-11-19/h2,4-5,8-9,14,19-20,24H,3,6-7,10-13,15-16H2,1H3,(H,26,32)(H,30,31)
InChIKeyHGVWHDBKXZMESN-UHFFFAOYSA-N
XLogP2.14
TPSA150.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.62
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-benzylsulfonyl-3-(5-methyl-1,2-oxazole-3-carbonyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid?
The IUPAC name of 3-[[1-benzylsulfonyl-3-(5-methyl-1,2-oxazole-3-carbonyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid (CID 23790319) is 3-[[1-benzylsulfonyl-3-(5-methyl-1,2-oxazole-3-carbonyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid.
What is the SMILES notation for 3-[[1-benzylsulfonyl-3-(5-methyl-1,2-oxazole-3-carbonyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid?
The canonical SMILES for 3-[[1-benzylsulfonyl-3-(5-methyl-1,2-oxazole-3-carbonyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid is Cc1cc(C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)C2C(=O)NC(CC(=O)O)C2CCCCC2)no1.
What is the InChIKey of 3-[[1-benzylsulfonyl-3-(5-methyl-1,2-oxazole-3-carbonyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid?
The InChIKey is HGVWHDBKXZMESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O7S/c1-17-14-21(27-36-17)25(33)28-12-13-29(37(34,35)16-18-8-4-2-5-9-18)24(28)23(32)26-20(15-22(30)31)19-10-6-3-7-11-19/h2,4-5,8-9,14,19-20,24H,3,6-7,10-13,15-16H2,1H3,(H,26,32)(H,30,31).
What are the key properties of 3-[[1-benzylsulfonyl-3-(5-methyl-1,2-oxazole-3-carbonyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid?
3-[[1-benzylsulfonyl-3-(5-methyl-1,2-oxazole-3-carbonyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid has a molecular weight of 532.62 g/mol, XLogP of 2.14, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-benzylsulfonyl-3-(5-methyl-1,2-oxazole-3-carbonyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid is sourced from PubChem (CID 23790319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).