3-[[2-[[cyclopentylmethyl-(4-morpholin-4-ylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid

C24H32N4O6S3 — CID 87149789

IUPAC3-[[2-[[cyclopentylmethyl-(4-morpholin-4-ylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
SMILESCC(CSc1cnc(NC(=O)N(CC2CCCC2)c2ccc(S(=O)(=O)N3CCOCC3)cc2)s1)C(=O)O
InChIInChI=1S/C24H32N4O6S3/c1-17(22(29)30)16-35-21-14-25-23(36-21)26-24(31)28(15-18-4-2-3-5-18)19-6-8-20(9-7-19)37(32,33)27-10-12-34-13-11-27/h6-9,14,17-18H,2-5,10-13,15-16H2,1H3,(H,29,30)(H,25,26,31)
InChIKeyYYMDOFLVSQLNSJ-UHFFFAOYSA-N
MW568.74 g/mol
LogP4.21
Rot. Bonds10

About 3-[[2-[[cyclopentylmethyl-(4-morpholin-4-ylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid

3-[[2-[[cyclopentylmethyl-(4-morpholin-4-ylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid (PubChem CID 87149789) has the molecular formula C24H32N4O6S3 and a molecular weight of 568.74 g/mol. Its IUPAC name is 3-[[2-[[cyclopentylmethyl-(4-morpholin-4-ylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[2-[[cyclopentylmethyl-(4-morpholin-4-ylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
PubChem CID87149789
Molecular FormulaC24H32N4O6S3
Molecular Weight568.74 g/mol
Exact Mass568.15
IUPAC Name3-[[2-[[cyclopentylmethyl-(4-morpholin-4-ylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
SMILESCC(CSc1cnc(NC(=O)N(CC2CCCC2)c2ccc(S(=O)(=O)N3CCOCC3)cc2)s1)C(=O)O
InChIInChI=1S/C24H32N4O6S3/c1-17(22(29)30)16-35-21-14-25-23(36-21)26-24(31)28(15-18-4-2-3-5-18)19-6-8-20(9-7-19)37(32,33)27-10-12-34-13-11-27/h6-9,14,17-18H,2-5,10-13,15-16H2,1H3,(H,29,30)(H,25,26,31)
InChIKeyYYMDOFLVSQLNSJ-UHFFFAOYSA-N
XLogP4.21
TPSA129.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.74
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[cyclopentylmethyl-(4-morpholin-4-ylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 3-[[2-[[cyclopentylmethyl-(4-morpholin-4-ylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid (CID 87149789) is 3-[[2-[[cyclopentylmethyl-(4-morpholin-4-ylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[2-[[cyclopentylmethyl-(4-morpholin-4-ylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[[2-[[cyclopentylmethyl-(4-morpholin-4-ylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid is CC(CSc1cnc(NC(=O)N(CC2CCCC2)c2ccc(S(=O)(=O)N3CCOCC3)cc2)s1)C(=O)O.
What is the InChIKey of 3-[[2-[[cyclopentylmethyl-(4-morpholin-4-ylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid?
The InChIKey is YYMDOFLVSQLNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O6S3/c1-17(22(29)30)16-35-21-14-25-23(36-21)26-24(31)28(15-18-4-2-3-5-18)19-6-8-20(9-7-19)37(32,33)27-10-12-34-13-11-27/h6-9,14,17-18H,2-5,10-13,15-16H2,1H3,(H,29,30)(H,25,26,31).
What are the key properties of 3-[[2-[[cyclopentylmethyl-(4-morpholin-4-ylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid?
3-[[2-[[cyclopentylmethyl-(4-morpholin-4-ylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 568.74 g/mol, XLogP of 4.21, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[cyclopentylmethyl-(4-morpholin-4-ylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 87149789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).