acetamide;2-[(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)methoxy]ethyl 2-[(2R)-2-[[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-amino-3-oxopropyl]sulfanylacetate;2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl 2-chloroacetate;2,2,2-trifluoroacetic acid

C50H75ClF3N19O16S2 — CID 158890770

About acetamide;2-[(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)methoxy]ethyl 2-[(2R)-2-[[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-amino-3-oxopropyl]sulfanylacetate;2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl 2-chloroacetate;2,2,2-trifluoroacetic acid

acetamide;2-[(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)methoxy]ethyl 2-[(2R)-2-[[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-amino-3-oxopropyl]sulfanylacetate;2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl 2-chloroacetate;2,2,2-trifluoroacetic acid (PubChem CID 158890770) has the molecular formula C50H75ClF3N19O16S2 and a molecular weight of 1354.85 g/mol. Its IUPAC name is acetamide;2-[(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)methoxy]ethyl 2-[(2R)-2-[[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-amino-3-oxopropyl]sulfanylacetate;2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl 2-chloroacetate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: acetamide;2-[(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)methoxy]ethyl 2-[(2R)-2-[[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-amino-3-oxopropyl]sulfanylacetate;2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl 2-chloroacetate;2,2,2-trifluoroacetic acid
• PubChem CID: 158890770
• Molecular Formula: C50H75ClF3N19O16S2
• Molecular Weight: 1354.85 g/mol
• Exact Mass: 1353.47
• IUPAC Name: acetamide;2-[(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)methoxy]ethyl 2-[(2R)-2-[[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-amino-3-oxopropyl]sulfanylacetate;2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl 2-chloroacetate;2,2,2-trifluoroacetic acid
• SMILES: CC(N)=O.NC(=O)[C@H](CSCC(=O)OCCOCn1cnc2c(=O)[nH]c(N)cc21)NC(=O)C(CCCN=C(N)N)NC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.Nc1nc2c(ncn2COCCOC(=O)CCl)c(=O)[nH]1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C36H57N13O9S2.C10H12ClN5O4.C2HF3O2.C2H5NO/c37-26-15-24-31(34(55)47-26)43-19-49(24)20-57-13-14-58-29(52)18-59-16-23(32(38)53)45-33(54)21(7-6-12-42-35(39)40)44-28(51)10-2-1-5-11-41-27(50)9-4-3-8-25-30-22(17-60-25)46-36(56)48-30;11-3-6(17)20-2-1-19-5-16-4-13-7-8(16)14-10(12)15-9(7)18;3-2(4,5)1(6)7;1-2(3)4/h15,19,21-23,25,30H,1-14,16-18,20H2,(H2,38,53)(H,41,50)(H,44,51)(H,45,54)(H3,37,47,55)(H4,39,40,42)(H2,46,48,56);4H,1-3,5H2,(H3,12,14,15,18);(H,6,7);1H3,(H2,3,4)/t21?,22-,23-,25-,30-;;;/m0.../s1
• InChIKey: ZYGKSWDYFAZILV-IDCALXSTSA-N
• XLogP: -1.95
• TPSA: 553.66 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 25
• Rotatable Bonds: 34
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1354.85
LogP ≤ 5	-1.95
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetamide;2-[(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)methoxy]ethyl 2-[(2R)-2-[[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-amino-3-oxopropyl]sulfanylacetate;2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl 2-chloroacetate;2,2,2-trifluoroacetic acid?

The IUPAC name of acetamide;2-[(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)methoxy]ethyl 2-[(2R)-2-[[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-amino-3-oxopropyl]sulfanylacetate;2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl 2-chloroacetate;2,2,2-trifluoroacetic acid (CID 158890770) is acetamide;2-[(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)methoxy]ethyl 2-[(2R)-2-[[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-amino-3-oxopropyl]sulfanylacetate;2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl 2-chloroacetate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for acetamide;2-[(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)methoxy]ethyl 2-[(2R)-2-[[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-amino-3-oxopropyl]sulfanylacetate;2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl 2-chloroacetate;2,2,2-trifluoroacetic acid?

The canonical SMILES for acetamide;2-[(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)methoxy]ethyl 2-[(2R)-2-[[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-amino-3-oxopropyl]sulfanylacetate;2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl 2-chloroacetate;2,2,2-trifluoroacetic acid is CC(N)=O.NC(=O)[C@H](CSCC(=O)OCCOCn1cnc2c(=O)[nH]c(N)cc21)NC(=O)C(CCCN=C(N)N)NC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.Nc1nc2c(ncn2COCCOC(=O)CCl)c(=O)[nH]1.O=C(O)C(F)(F)F.

What is the InChIKey of acetamide;2-[(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)methoxy]ethyl 2-[(2R)-2-[[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-amino-3-oxopropyl]sulfanylacetate;2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl 2-chloroacetate;2,2,2-trifluoroacetic acid?

The InChIKey is ZYGKSWDYFAZILV-IDCALXSTSA-N. The full InChI is InChI=1S/C36H57N13O9S2.C10H12ClN5O4.C2HF3O2.C2H5NO/c37-26-15-24-31(34(55)47-26)43-19-49(24)20-57-13-14-58-29(52)18-59-16-23(32(38)53)45-33(54)21(7-6-12-42-35(39)40)44-28(51)10-2-1-5-11-41-27(50)9-4-3-8-25-30-22(17-60-25)46-36(56)48-30;11-3-6(17)20-2-1-19-5-16-4-13-7-8(16)14-10(12)15-9(7)18;3-2(4,5)1(6)7;1-2(3)4/h15,19,21-23,25,30H,1-14,16-18,20H2,(H2,38,53)(H,41,50)(H,44,51)(H,45,54)(H3,37,47,55)(H4,39,40,42)(H2,46,48,56);4H,1-3,5H2,(H3,12,14,15,18);(H,6,7);1H3,(H2,3,4)/t21?,22-,23-,25-,30-;;;/m0.../s1.

What are the key properties of acetamide;2-[(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)methoxy]ethyl 2-[(2R)-2-[[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-amino-3-oxopropyl]sulfanylacetate;2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl 2-chloroacetate;2,2,2-trifluoroacetic acid?

acetamide;2-[(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)methoxy]ethyl 2-[(2R)-2-[[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-amino-3-oxopropyl]sulfanylacetate;2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl 2-chloroacetate;2,2,2-trifluoroacetic acid has a molecular weight of 1354.85 g/mol, XLogP of -1.95, 34 rotatable bonds, 14 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for acetamide;2-[(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)methoxy]ethyl 2-[(2R)-2-[[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-amino-3-oxopropyl]sulfanylacetate;2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl 2-chloroacetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158890770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).