5-[(3aS,4R,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[d]imidazol-4-yl]pentanoic acid;12-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]-8-oxododecanamide;6-amino-N-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]hexanamide;4-[1-(2-aminoethyl)indol-5-yl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one;8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid

C109H146N20O20S — CID 158024150

About 5-[(3aS,4R,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[d]imidazol-4-yl]pentanoic acid;12-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]-8-oxododecanamide;6-amino-N-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]hexanamide;4-[1-(2-aminoethyl)indol-5-yl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one;8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid

5-[(3aS,4R,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[d]imidazol-4-yl]pentanoic acid;12-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]-8-oxododecanamide;6-amino-N-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]hexanamide;4-[1-(2-aminoethyl)indol-5-yl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one;8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid (PubChem CID 158024150) has the molecular formula C109H146N20O20S and a molecular weight of 2088.55 g/mol. Its IUPAC name is 5-[(3aS,4R,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[d]imidazol-4-yl]pentanoic acid;12-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]-8-oxododecanamide;6-amino-N-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]hexanamide;4-[1-(2-aminoethyl)indol-5-yl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one;8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid.

Molecular Properties

• Compound Name: 5-[(3aS,4R,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[d]imidazol-4-yl]pentanoic acid;12-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]-8-oxododecanamide;6-amino-N-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]hexanamide;4-[1-(2-aminoethyl)indol-5-yl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one;8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid
• PubChem CID: 158024150
• Molecular Formula: C109H146N20O20S
• Molecular Weight: 2088.55 g/mol
• Exact Mass: 2087.07
• IUPAC Name: 5-[(3aS,4R,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[d]imidazol-4-yl]pentanoic acid;12-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]-8-oxododecanamide;6-amino-N-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]hexanamide;4-[1-(2-aminoethyl)indol-5-yl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one;8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid
• SMILES: CC(C)(C)OC(=O)CCCCCCC(=O)O.CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3CCN)c2)c(O)cc1O.CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3CCNC(=O)CCCCCCC(=O)CCCC[C@H]3SC[C@@H]4NC(=O)N[C@@H]43)c2)c(O)cc1O.CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3CCNC(=O)CCCCCN)c2)c(O)cc1O.O=C(O)CCCC[C@@H]1CC[C@H]2NC(=O)N[C@@H]12
• InChI: InChI=1S/C38H49N7O6S.C27H34N6O4.C21H23N5O3.C12H22O4.C11H18N2O3/c1-23(2)27-20-28(32(48)21-31(27)47)36-42-43-38(51)45(36)25-13-14-30-24(19-25)15-17-44(30)18-16-39-34(49)12-6-4-3-5-9-26(46)10-7-8-11-33-35-29(22-52-33)40-37(50)41-35;1-17(2)20-15-21(24(35)16-23(20)34)26-30-31-27(37)33(26)19-7-8-22-18(14-19)9-12-32(22)13-11-29-25(36)6-4-3-5-10-28;1-12(2)15-10-16(19(28)11-18(15)27)20-23-24-21(29)26(20)14-3-4-17-13(9-14)5-7-25(17)8-6-22;1-12(2,3)16-11(15)9-7-5-4-6-8-10(13)14;14-9(15)4-2-1-3-7-5-6-8-10(7)13-11(16)12-8/h13-15,17,19-21,23,29,33,35,47-48H,3-12,16,18,22H2,1-2H3,(H,39,49)(H,43,51)(H2,40,41,50);7-9,12,14-17,34-35H,3-6,10-11,13,28H2,1-2H3,(H,29,36)(H,31,37);3-5,7,9-12,27-28H,6,8,22H2,1-2H3,(H,24,29);4-9H2,1-3H3,(H,13,14);7-8,10H,1-6H2,(H,14,15)(H2,12,13,16)/t29-,33+,35-;;;;7-,8-,10+/m0...1/s1
• InChIKey: FGKHVQGXCZVUQO-JYKCPBFZSA-N
• XLogP: 15.34
• TPSA: 598.68 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 30
• Rotatable Bonds: 46
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2088.55
LogP ≤ 5	15.34
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,4R,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[d]imidazol-4-yl]pentanoic acid;12-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]-8-oxododecanamide;6-amino-N-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]hexanamide;4-[1-(2-aminoethyl)indol-5-yl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one;8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid?

The IUPAC name of 5-[(3aS,4R,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[d]imidazol-4-yl]pentanoic acid;12-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]-8-oxododecanamide;6-amino-N-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]hexanamide;4-[1-(2-aminoethyl)indol-5-yl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one;8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid (CID 158024150) is 5-[(3aS,4R,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[d]imidazol-4-yl]pentanoic acid;12-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]-8-oxododecanamide;6-amino-N-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]hexanamide;4-[1-(2-aminoethyl)indol-5-yl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one;8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid.

What is the SMILES notation for 5-[(3aS,4R,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[d]imidazol-4-yl]pentanoic acid;12-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]-8-oxododecanamide;6-amino-N-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]hexanamide;4-[1-(2-aminoethyl)indol-5-yl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one;8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid?

The canonical SMILES for 5-[(3aS,4R,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[d]imidazol-4-yl]pentanoic acid;12-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]-8-oxododecanamide;6-amino-N-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]hexanamide;4-[1-(2-aminoethyl)indol-5-yl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one;8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid is CC(C)(C)OC(=O)CCCCCCC(=O)O.CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3CCN)c2)c(O)cc1O.CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3CCNC(=O)CCCCCCC(=O)CCCC[C@H]3SC[C@@H]4NC(=O)N[C@@H]43)c2)c(O)cc1O.CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3CCNC(=O)CCCCCN)c2)c(O)cc1O.O=C(O)CCCC[C@@H]1CC[C@H]2NC(=O)N[C@@H]12.

What is the InChIKey of 5-[(3aS,4R,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[d]imidazol-4-yl]pentanoic acid;12-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]-8-oxododecanamide;6-amino-N-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]hexanamide;4-[1-(2-aminoethyl)indol-5-yl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one;8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid?

The InChIKey is FGKHVQGXCZVUQO-JYKCPBFZSA-N. The full InChI is InChI=1S/C38H49N7O6S.C27H34N6O4.C21H23N5O3.C12H22O4.C11H18N2O3/c1-23(2)27-20-28(32(48)21-31(27)47)36-42-43-38(51)45(36)25-13-14-30-24(19-25)15-17-44(30)18-16-39-34(49)12-6-4-3-5-9-26(46)10-7-8-11-33-35-29(22-52-33)40-37(50)41-35;1-17(2)20-15-21(24(35)16-23(20)34)26-30-31-27(37)33(26)19-7-8-22-18(14-19)9-12-32(22)13-11-29-25(36)6-4-3-5-10-28;1-12(2)15-10-16(19(28)11-18(15)27)20-23-24-21(29)26(20)14-3-4-17-13(9-14)5-7-25(17)8-6-22;1-12(2,3)16-11(15)9-7-5-4-6-8-10(13)14;14-9(15)4-2-1-3-7-5-6-8-10(7)13-11(16)12-8/h13-15,17,19-21,23,29,33,35,47-48H,3-12,16,18,22H2,1-2H3,(H,39,49)(H,43,51)(H2,40,41,50);7-9,12,14-17,34-35H,3-6,10-11,13,28H2,1-2H3,(H,29,36)(H,31,37);3-5,7,9-12,27-28H,6,8,22H2,1-2H3,(H,24,29);4-9H2,1-3H3,(H,13,14);7-8,10H,1-6H2,(H,14,15)(H2,12,13,16)/t29-,33+,35-;;;;7-,8-,10+/m0...1/s1.

What are the key properties of 5-[(3aS,4R,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[d]imidazol-4-yl]pentanoic acid;12-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]-8-oxododecanamide;6-amino-N-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]hexanamide;4-[1-(2-aminoethyl)indol-5-yl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one;8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid?

5-[(3aS,4R,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[d]imidazol-4-yl]pentanoic acid;12-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]-8-oxododecanamide;6-amino-N-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]hexanamide;4-[1-(2-aminoethyl)indol-5-yl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one;8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid has a molecular weight of 2088.55 g/mol, XLogP of 15.34, 46 rotatable bonds, 19 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3aS,4R,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[d]imidazol-4-yl]pentanoic acid;12-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]-8-oxododecanamide;6-amino-N-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]hexanamide;4-[1-(2-aminoethyl)indol-5-yl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one;8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid is sourced from PubChem (CID 158024150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).