[2-[[2-(cyclopentanecarbonyl)-4-methoxyphenyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfanyl-1,3-thiazole-4-carbonyl] 2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfanyl-1,3-thiazole-4-carboxylate

C40H37F3N14O8S4 — CID 87417163

About [2-[[2-(cyclopentanecarbonyl)-4-methoxyphenyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfanyl-1,3-thiazole-4-carbonyl] 2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfanyl-1,3-thiazole-4-carboxylate

[2-[[2-(cyclopentanecarbonyl)-4-methoxyphenyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfanyl-1,3-thiazole-4-carbonyl] 2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfanyl-1,3-thiazole-4-carboxylate (PubChem CID 87417163) has the molecular formula C40H37F3N14O8S4 and a molecular weight of 1027.09 g/mol. Its IUPAC name is [2-[[2-(cyclopentanecarbonyl)-4-methoxyphenyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfanyl-1,3-thiazole-4-carbonyl] 2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfanyl-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: [2-[[2-(cyclopentanecarbonyl)-4-methoxyphenyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfanyl-1,3-thiazole-4-carbonyl] 2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfanyl-1,3-thiazole-4-carboxylate
• PubChem CID: 87417163
• Molecular Formula: C40H37F3N14O8S4
• Molecular Weight: 1027.09 g/mol
• Exact Mass: 1026.18
• IUPAC Name: [2-[[2-(cyclopentanecarbonyl)-4-methoxyphenyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfanyl-1,3-thiazole-4-carbonyl] 2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfanyl-1,3-thiazole-4-carboxylate
• SMILES: COc1ccc(NC(=O)Nc2nc(C(=O)OC(=O)c3nc(NC(=O)Nc4ccc(C(F)(F)F)cc4C(=O)C4CCCC4)sc3Sc3nnnn3C)c(Sc3nnnn3C)s2)c(C(=O)C2CCCC2)c1
• InChI: InChI=1S/C40H37F3N14O8S4/c1-56-38(50-52-54-56)68-32-26(46-36(66-32)48-34(62)44-24-14-12-20(40(41,42)43)16-22(24)28(58)18-8-4-5-9-18)30(60)65-31(61)27-33(69-39-51-53-55-57(39)2)67-37(47-27)49-35(63)45-25-15-13-21(64-3)17-23(25)29(59)19-10-6-7-11-19/h12-19H,4-11H2,1-3H3,(H2,44,46,48,62)(H2,45,47,49,63)
• InChIKey: ONUMJKOJGKTSNZ-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 281.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1027.09
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(cyclopentanecarbonyl)-4-methoxyphenyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfanyl-1,3-thiazole-4-carbonyl] 2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfanyl-1,3-thiazole-4-carboxylate?

The IUPAC name of [2-[[2-(cyclopentanecarbonyl)-4-methoxyphenyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfanyl-1,3-thiazole-4-carbonyl] 2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfanyl-1,3-thiazole-4-carboxylate (CID 87417163) is [2-[[2-(cyclopentanecarbonyl)-4-methoxyphenyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfanyl-1,3-thiazole-4-carbonyl] 2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfanyl-1,3-thiazole-4-carboxylate.

What is the SMILES notation for [2-[[2-(cyclopentanecarbonyl)-4-methoxyphenyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfanyl-1,3-thiazole-4-carbonyl] 2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfanyl-1,3-thiazole-4-carboxylate?

The canonical SMILES for [2-[[2-(cyclopentanecarbonyl)-4-methoxyphenyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfanyl-1,3-thiazole-4-carbonyl] 2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfanyl-1,3-thiazole-4-carboxylate is COc1ccc(NC(=O)Nc2nc(C(=O)OC(=O)c3nc(NC(=O)Nc4ccc(C(F)(F)F)cc4C(=O)C4CCCC4)sc3Sc3nnnn3C)c(Sc3nnnn3C)s2)c(C(=O)C2CCCC2)c1.

What is the InChIKey of [2-[[2-(cyclopentanecarbonyl)-4-methoxyphenyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfanyl-1,3-thiazole-4-carbonyl] 2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfanyl-1,3-thiazole-4-carboxylate?

The InChIKey is ONUMJKOJGKTSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37F3N14O8S4/c1-56-38(50-52-54-56)68-32-26(46-36(66-32)48-34(62)44-24-14-12-20(40(41,42)43)16-22(24)28(58)18-8-4-5-9-18)30(60)65-31(61)27-33(69-39-51-53-55-57(39)2)67-37(47-27)49-35(63)45-25-15-13-21(64-3)17-23(25)29(59)19-10-6-7-11-19/h12-19H,4-11H2,1-3H3,(H2,44,46,48,62)(H2,45,47,49,63).

What are the key properties of [2-[[2-(cyclopentanecarbonyl)-4-methoxyphenyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfanyl-1,3-thiazole-4-carbonyl] 2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfanyl-1,3-thiazole-4-carboxylate?

[2-[[2-(cyclopentanecarbonyl)-4-methoxyphenyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfanyl-1,3-thiazole-4-carbonyl] 2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfanyl-1,3-thiazole-4-carboxylate has a molecular weight of 1027.09 g/mol, XLogP of 8.01, 15 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[2-(cyclopentanecarbonyl)-4-methoxyphenyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfanyl-1,3-thiazole-4-carbonyl] 2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfanyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 87417163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).