5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[2-[2-[2-[4-[[4-(2-chloro-4-fluorophenyl)-5-(2-hydroxyacetyl)-2-pyridin-4-yl-1,4-dihydropyrimidin-6-yl]methoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethyl]-10-(3-methyldiazirin-3-yl)-8-oxodecanamide;acetic acid;tert-butyl N-[(2S)-1-[2-[2-[2-[4-[[4-(2-chloro-4-fluorophenyl)-5-(2-hydroxyacetyl)-2-pyridin-4-yl-1,4-dihydropyrimidin-6-yl]methoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-10-(3-methyldiazirin-3-yl)-1,8-dioxodecan-2-yl]carbamate

C105H142Cl2F2N24O23S2 — CID 158567867

About 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[2-[2-[2-[4-[[4-(2-chloro-4-fluorophenyl)-5-(2-hydroxyacetyl)-2-pyridin-4-yl-1,4-dihydropyrimidin-6-yl]methoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethyl]-10-(3-methyldiazirin-3-yl)-8-oxodecanamide;acetic acid;tert-butyl N-[(2S)-1-[2-[2-[2-[4-[[4-(2-chloro-4-fluorophenyl)-5-(2-hydroxyacetyl)-2-pyridin-4-yl-1,4-dihydropyrimidin-6-yl]methoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-10-(3-methyldiazirin-3-yl)-1,8-dioxodecan-2-yl]carbamate

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[2-[2-[2-[4-[[4-(2-chloro-4-fluorophenyl)-5-(2-hydroxyacetyl)-2-pyridin-4-yl-1,4-dihydropyrimidin-6-yl]methoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethyl]-10-(3-methyldiazirin-3-yl)-8-oxodecanamide;acetic acid;tert-butyl N-[(2S)-1-[2-[2-[2-[4-[[4-(2-chloro-4-fluorophenyl)-5-(2-hydroxyacetyl)-2-pyridin-4-yl-1,4-dihydropyrimidin-6-yl]methoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-10-(3-methyldiazirin-3-yl)-1,8-dioxodecan-2-yl]carbamate (PubChem CID 158567867) has the molecular formula C105H142Cl2F2N24O23S2 and a molecular weight of 2281.47 g/mol. Its IUPAC name is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[2-[2-[2-[4-[[4-(2-chloro-4-fluorophenyl)-5-(2-hydroxyacetyl)-2-pyridin-4-yl-1,4-dihydropyrimidin-6-yl]methoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethyl]-10-(3-methyldiazirin-3-yl)-8-oxodecanamide;acetic acid;tert-butyl N-[(2S)-1-[2-[2-[2-[4-[[4-(2-chloro-4-fluorophenyl)-5-(2-hydroxyacetyl)-2-pyridin-4-yl-1,4-dihydropyrimidin-6-yl]methoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-10-(3-methyldiazirin-3-yl)-1,8-dioxodecan-2-yl]carbamate.

Molecular Properties

• Compound Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[2-[2-[2-[4-[[4-(2-chloro-4-fluorophenyl)-5-(2-hydroxyacetyl)-2-pyridin-4-yl-1,4-dihydropyrimidin-6-yl]methoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethyl]-10-(3-methyldiazirin-3-yl)-8-oxodecanamide;acetic acid;tert-butyl N-[(2S)-1-[2-[2-[2-[4-[[4-(2-chloro-4-fluorophenyl)-5-(2-hydroxyacetyl)-2-pyridin-4-yl-1,4-dihydropyrimidin-6-yl]methoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-10-(3-methyldiazirin-3-yl)-1,8-dioxodecan-2-yl]carbamate
• PubChem CID: 158567867
• Molecular Formula: C105H142Cl2F2N24O23S2
• Molecular Weight: 2281.47 g/mol
• Exact Mass: 2278.95
• IUPAC Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[2-[2-[2-[4-[[4-(2-chloro-4-fluorophenyl)-5-(2-hydroxyacetyl)-2-pyridin-4-yl-1,4-dihydropyrimidin-6-yl]methoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethyl]-10-(3-methyldiazirin-3-yl)-8-oxodecanamide;acetic acid;tert-butyl N-[(2S)-1-[2-[2-[2-[4-[[4-(2-chloro-4-fluorophenyl)-5-(2-hydroxyacetyl)-2-pyridin-4-yl-1,4-dihydropyrimidin-6-yl]methoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-10-(3-methyldiazirin-3-yl)-1,8-dioxodecan-2-yl]carbamate
• SMILES: CC(=O)O.CC1(CCC(=O)CCCCC[C@H](NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)C(=O)NCCOCCOCCn2cc(COCC3=C(C(=O)CO)C(c4ccc(F)cc4Cl)N=C(c4ccncc4)N3)nn2)N=N1.CC1(CCC(=O)CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCCOCCOCCn2cc(COCC3=C(C(=O)CO)C(c4ccc(F)cc4Cl)N=C(c4ccncc4)N3)nn2)N=N1.O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
• InChI: InChI=1S/C49H64ClFN12O9S.C44H58ClFN10O9.C10H16N2O3S.C2H4O2/c1-49(60-61-49)16-13-34(65)7-3-2-4-8-37(54-42(67)10-6-5-9-41-45-39(30-73-41)56-48(69)58-45)47(68)53-19-21-70-23-24-71-22-20-63-26-33(59-62-63)28-72-29-38-43(40(66)27-64)44(35-12-11-32(51)25-36(35)50)57-46(55-38)31-14-17-52-18-15-31;1-43(2,3)65-42(61)50-35(9-7-5-6-8-32(58)12-15-44(4)53-54-44)41(60)48-18-20-62-22-23-63-21-19-56-25-31(52-55-56)27-64-28-36-38(37(59)26-57)39(33-11-10-30(46)24-34(33)45)51-40(49-36)29-13-16-47-17-14-29;13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9;1-2(3)4/h11-12,14-15,17-18,25-26,37,39,41,44-45,64H,2-10,13,16,19-24,27-30H2,1H3,(H,53,68)(H,54,67)(H,55,57)(H2,56,58,69);10-11,13-14,16-17,24-25,35,39,57H,5-9,12,15,18-23,26-28H2,1-4H3,(H,48,60)(H,49,51)(H,50,61);6-7,9H,1-5H2,(H,13,14)(H2,11,12,15);1H3,(H,3,4)/t37-,39-,41-,44?,45-;35-,39?;6-,7-,9-;/m000./s1
• InChIKey: NUDKZGQRQXYRDY-UUGIIULGSA-N
• XLogP: 10.43
• TPSA: 632.03 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 39
• Rotatable Bonds: 66
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2281.47
LogP ≤ 5	10.43
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	39

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,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[2-[2-[2-[4-[[4-(2-chloro-4-fluorophenyl)-5-(2-hydroxyacetyl)-2-pyridin-4-yl-1,4-dihydropyrimidin-6-yl]methoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethyl]-10-(3-methyldiazirin-3-yl)-8-oxodecanamide;acetic acid;tert-butyl N-[(2S)-1-[2-[2-[2-[4-[[4-(2-chloro-4-fluorophenyl)-5-(2-hydroxyacetyl)-2-pyridin-4-yl-1,4-dihydropyrimidin-6-yl]methoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-10-(3-methyldiazirin-3-yl)-1,8-dioxodecan-2-yl]carbamate?

The IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[2-[2-[2-[4-[[4-(2-chloro-4-fluorophenyl)-5-(2-hydroxyacetyl)-2-pyridin-4-yl-1,4-dihydropyrimidin-6-yl]methoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethyl]-10-(3-methyldiazirin-3-yl)-8-oxodecanamide;acetic acid;tert-butyl N-[(2S)-1-[2-[2-[2-[4-[[4-(2-chloro-4-fluorophenyl)-5-(2-hydroxyacetyl)-2-pyridin-4-yl-1,4-dihydropyrimidin-6-yl]methoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-10-(3-methyldiazirin-3-yl)-1,8-dioxodecan-2-yl]carbamate (CID 158567867) is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[2-[2-[2-[4-[[4-(2-chloro-4-fluorophenyl)-5-(2-hydroxyacetyl)-2-pyridin-4-yl-1,4-dihydropyrimidin-6-yl]methoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethyl]-10-(3-methyldiazirin-3-yl)-8-oxodecanamide;acetic acid;tert-butyl N-[(2S)-1-[2-[2-[2-[4-[[4-(2-chloro-4-fluorophenyl)-5-(2-hydroxyacetyl)-2-pyridin-4-yl-1,4-dihydropyrimidin-6-yl]methoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-10-(3-methyldiazirin-3-yl)-1,8-dioxodecan-2-yl]carbamate.

What is the SMILES notation for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[2-[2-[2-[4-[[4-(2-chloro-4-fluorophenyl)-5-(2-hydroxyacetyl)-2-pyridin-4-yl-1,4-dihydropyrimidin-6-yl]methoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethyl]-10-(3-methyldiazirin-3-yl)-8-oxodecanamide;acetic acid;tert-butyl N-[(2S)-1-[2-[2-[2-[4-[[4-(2-chloro-4-fluorophenyl)-5-(2-hydroxyacetyl)-2-pyridin-4-yl-1,4-dihydropyrimidin-6-yl]methoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-10-(3-methyldiazirin-3-yl)-1,8-dioxodecan-2-yl]carbamate?

The canonical SMILES for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[2-[2-[2-[4-[[4-(2-chloro-4-fluorophenyl)-5-(2-hydroxyacetyl)-2-pyridin-4-yl-1,4-dihydropyrimidin-6-yl]methoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethyl]-10-(3-methyldiazirin-3-yl)-8-oxodecanamide;acetic acid;tert-butyl N-[(2S)-1-[2-[2-[2-[4-[[4-(2-chloro-4-fluorophenyl)-5-(2-hydroxyacetyl)-2-pyridin-4-yl-1,4-dihydropyrimidin-6-yl]methoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-10-(3-methyldiazirin-3-yl)-1,8-dioxodecan-2-yl]carbamate is CC(=O)O.CC1(CCC(=O)CCCCC[C@H](NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)C(=O)NCCOCCOCCn2cc(COCC3=C(C(=O)CO)C(c4ccc(F)cc4Cl)N=C(c4ccncc4)N3)nn2)N=N1.CC1(CCC(=O)CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCCOCCOCCn2cc(COCC3=C(C(=O)CO)C(c4ccc(F)cc4Cl)N=C(c4ccncc4)N3)nn2)N=N1.O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.

What is the InChIKey of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[2-[2-[2-[4-[[4-(2-chloro-4-fluorophenyl)-5-(2-hydroxyacetyl)-2-pyridin-4-yl-1,4-dihydropyrimidin-6-yl]methoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethyl]-10-(3-methyldiazirin-3-yl)-8-oxodecanamide;acetic acid;tert-butyl N-[(2S)-1-[2-[2-[2-[4-[[4-(2-chloro-4-fluorophenyl)-5-(2-hydroxyacetyl)-2-pyridin-4-yl-1,4-dihydropyrimidin-6-yl]methoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-10-(3-methyldiazirin-3-yl)-1,8-dioxodecan-2-yl]carbamate?

The InChIKey is NUDKZGQRQXYRDY-UUGIIULGSA-N. The full InChI is InChI=1S/C49H64ClFN12O9S.C44H58ClFN10O9.C10H16N2O3S.C2H4O2/c1-49(60-61-49)16-13-34(65)7-3-2-4-8-37(54-42(67)10-6-5-9-41-45-39(30-73-41)56-48(69)58-45)47(68)53-19-21-70-23-24-71-22-20-63-26-33(59-62-63)28-72-29-38-43(40(66)27-64)44(35-12-11-32(51)25-36(35)50)57-46(55-38)31-14-17-52-18-15-31;1-43(2,3)65-42(61)50-35(9-7-5-6-8-32(58)12-15-44(4)53-54-44)41(60)48-18-20-62-22-23-63-21-19-56-25-31(52-55-56)27-64-28-36-38(37(59)26-57)39(33-11-10-30(46)24-34(33)45)51-40(49-36)29-13-16-47-17-14-29;13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9;1-2(3)4/h11-12,14-15,17-18,25-26,37,39,41,44-45,64H,2-10,13,16,19-24,27-30H2,1H3,(H,53,68)(H,54,67)(H,55,57)(H2,56,58,69);10-11,13-14,16-17,24-25,35,39,57H,5-9,12,15,18-23,26-28H2,1-4H3,(H,48,60)(H,49,51)(H,50,61);6-7,9H,1-5H2,(H,13,14)(H2,11,12,15);1H3,(H,3,4)/t37-,39-,41-,44?,45-;35-,39?;6-,7-,9-;/m000./s1.

What are the key properties of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[2-[2-[2-[4-[[4-(2-chloro-4-fluorophenyl)-5-(2-hydroxyacetyl)-2-pyridin-4-yl-1,4-dihydropyrimidin-6-yl]methoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethyl]-10-(3-methyldiazirin-3-yl)-8-oxodecanamide;acetic acid;tert-butyl N-[(2S)-1-[2-[2-[2-[4-[[4-(2-chloro-4-fluorophenyl)-5-(2-hydroxyacetyl)-2-pyridin-4-yl-1,4-dihydropyrimidin-6-yl]methoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-10-(3-methyldiazirin-3-yl)-1,8-dioxodecan-2-yl]carbamate?

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[2-[2-[2-[4-[[4-(2-chloro-4-fluorophenyl)-5-(2-hydroxyacetyl)-2-pyridin-4-yl-1,4-dihydropyrimidin-6-yl]methoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethyl]-10-(3-methyldiazirin-3-yl)-8-oxodecanamide;acetic acid;tert-butyl N-[(2S)-1-[2-[2-[2-[4-[[4-(2-chloro-4-fluorophenyl)-5-(2-hydroxyacetyl)-2-pyridin-4-yl-1,4-dihydropyrimidin-6-yl]methoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-10-(3-methyldiazirin-3-yl)-1,8-dioxodecan-2-yl]carbamate has a molecular weight of 2281.47 g/mol, XLogP of 10.43, 66 rotatable bonds, 14 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[2-[2-[2-[4-[[4-(2-chloro-4-fluorophenyl)-5-(2-hydroxyacetyl)-2-pyridin-4-yl-1,4-dihydropyrimidin-6-yl]methoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethyl]-10-(3-methyldiazirin-3-yl)-8-oxodecanamide;acetic acid;tert-butyl N-[(2S)-1-[2-[2-[2-[4-[[4-(2-chloro-4-fluorophenyl)-5-(2-hydroxyacetyl)-2-pyridin-4-yl-1,4-dihydropyrimidin-6-yl]methoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-10-(3-methyldiazirin-3-yl)-1,8-dioxodecan-2-yl]carbamate is sourced from PubChem (CID 158567867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).