2-[2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazol-4-yl]acetic acid

C22H26N8O6S2 — CID 87231252

IUPAC2-[2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazol-4-yl]acetic acid
SMILESCN(C)c1ccc(NC(=O)Nc2nc(CC(=O)O)c(S(=O)(=O)c3nnnn3C)s2)c(C(=O)C2CCCC2)c1
InChIInChI=1S/C22H26N8O6S2/c1-29(2)13-8-9-15(14(10-13)18(33)12-6-4-5-7-12)23-20(34)25-21-24-16(11-17(31)32)19(37-21)38(35,36)22-26-27-28-30(22)3/h8-10,12H,4-7,11H2,1-3H3,(H,31,32)(H2,23,24,25,34)
InChIKeyAUWMTXMLQXWUMD-UHFFFAOYSA-N
MW562.63 g/mol
LogP2.21
Rot. Bonds9

About 2-[2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazol-4-yl]acetic acid

2-[2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazol-4-yl]acetic acid (PubChem CID 87231252) has the molecular formula C22H26N8O6S2 and a molecular weight of 562.63 g/mol. Its IUPAC name is 2-[2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazol-4-yl]acetic acid
PubChem CID87231252
Molecular FormulaC22H26N8O6S2
Molecular Weight562.63 g/mol
Exact Mass562.14
IUPAC Name2-[2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazol-4-yl]acetic acid
SMILESCN(C)c1ccc(NC(=O)Nc2nc(CC(=O)O)c(S(=O)(=O)c3nnnn3C)s2)c(C(=O)C2CCCC2)c1
InChIInChI=1S/C22H26N8O6S2/c1-29(2)13-8-9-15(14(10-13)18(33)12-6-4-5-7-12)23-20(34)25-21-24-16(11-17(31)32)19(37-21)38(35,36)22-26-27-28-30(22)3/h8-10,12H,4-7,11H2,1-3H3,(H,31,32)(H2,23,24,25,34)
InChIKeyAUWMTXMLQXWUMD-UHFFFAOYSA-N
XLogP2.21
TPSA189.37 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.63
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazol-4-yl]acetic acid (CID 87231252) is 2-[2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazol-4-yl]acetic acid is CN(C)c1ccc(NC(=O)Nc2nc(CC(=O)O)c(S(=O)(=O)c3nnnn3C)s2)c(C(=O)C2CCCC2)c1.
What is the InChIKey of 2-[2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazol-4-yl]acetic acid?
The InChIKey is AUWMTXMLQXWUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O6S2/c1-29(2)13-8-9-15(14(10-13)18(33)12-6-4-5-7-12)23-20(34)25-21-24-16(11-17(31)32)19(37-21)38(35,36)22-26-27-28-30(22)3/h8-10,12H,4-7,11H2,1-3H3,(H,31,32)(H2,23,24,25,34).
What are the key properties of 2-[2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazol-4-yl]acetic acid?
2-[2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazol-4-yl]acetic acid has a molecular weight of 562.63 g/mol, XLogP of 2.21, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 87231252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).