propyl 5-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]cyclooctane-1-carboxylate

C23H32N4O6S2 — CID 154668386

IUPACpropyl 5-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]cyclooctane-1-carboxylate
SMILESCCCOC(=O)C1CCCC(c2csc(NC(=O)CNC(=O)c3ccn(S(C)(=O)=O)c3)n2)CCC1
InChIInChI=1S/C23H32N4O6S2/c1-3-12-33-22(30)17-8-4-6-16(7-5-9-17)19-15-34-23(25-19)26-20(28)13-24-21(29)18-10-11-27(14-18)35(2,31)32/h10-11,14-17H,3-9,12-13H2,1-2H3,(H,24,29)(H,25,26,28)
InChIKeyHHHDWFRWSNGUCZ-UHFFFAOYSA-N
MW524.67 g/mol
LogP3.13
Rot. Bonds9

About propyl 5-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]cyclooctane-1-carboxylate

propyl 5-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]cyclooctane-1-carboxylate (PubChem CID 154668386) has the molecular formula C23H32N4O6S2 and a molecular weight of 524.67 g/mol. Its IUPAC name is propyl 5-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]cyclooctane-1-carboxylate.

Molecular Properties

Compound Namepropyl 5-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]cyclooctane-1-carboxylate
PubChem CID154668386
Molecular FormulaC23H32N4O6S2
Molecular Weight524.67 g/mol
Exact Mass524.18
IUPAC Namepropyl 5-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]cyclooctane-1-carboxylate
SMILESCCCOC(=O)C1CCCC(c2csc(NC(=O)CNC(=O)c3ccn(S(C)(=O)=O)c3)n2)CCC1
InChIInChI=1S/C23H32N4O6S2/c1-3-12-33-22(30)17-8-4-6-16(7-5-9-17)19-15-34-23(25-19)26-20(28)13-24-21(29)18-10-11-27(14-18)35(2,31)32/h10-11,14-17H,3-9,12-13H2,1-2H3,(H,24,29)(H,25,26,28)
InChIKeyHHHDWFRWSNGUCZ-UHFFFAOYSA-N
XLogP3.13
TPSA136.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.67
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of propyl 5-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]cyclooctane-1-carboxylate?
The IUPAC name of propyl 5-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]cyclooctane-1-carboxylate (CID 154668386) is propyl 5-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]cyclooctane-1-carboxylate.
What is the SMILES notation for propyl 5-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]cyclooctane-1-carboxylate?
The canonical SMILES for propyl 5-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]cyclooctane-1-carboxylate is CCCOC(=O)C1CCCC(c2csc(NC(=O)CNC(=O)c3ccn(S(C)(=O)=O)c3)n2)CCC1.
What is the InChIKey of propyl 5-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]cyclooctane-1-carboxylate?
The InChIKey is HHHDWFRWSNGUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O6S2/c1-3-12-33-22(30)17-8-4-6-16(7-5-9-17)19-15-34-23(25-19)26-20(28)13-24-21(29)18-10-11-27(14-18)35(2,31)32/h10-11,14-17H,3-9,12-13H2,1-2H3,(H,24,29)(H,25,26,28).
What are the key properties of propyl 5-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]cyclooctane-1-carboxylate?
propyl 5-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]cyclooctane-1-carboxylate has a molecular weight of 524.67 g/mol, XLogP of 3.13, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 5-[2-[[2-[(1-methylsulfonylpyrrole-3-carbonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]cyclooctane-1-carboxylate is sourced from PubChem (CID 154668386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).