2-[(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)methoxy]ethyl 2-[(2R)-2-[[4-[[8-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-methyl-3-oxooctan-2-yl]amino]-7-(diaminomethylideneamino)-2-methyl-3-oxoheptan-2-yl]amino]-3-amino-3-oxopropyl]sulfanylacetate

C42H69N13O9S2 — CID 142218309

IUPAC2-[(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)methoxy]ethyl 2-[(2R)-2-[[4-[[8-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-methyl-3-oxooctan-2-yl]amino]-7-(diaminomethylideneamino)-2-methyl-3-oxoheptan-2-yl]amino]-3-amino-3-oxopropyl]sulfanylacetate
SMILESCC(C)(NC(CCCN=C(N)N)C(=O)C(C)(C)N[C@@H](CSCC(=O)OCCOCn1cnc2c(=O)[nH]c(N)cc21)C(N)=O)C(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C42H69N13O9S2/c1-41(2,30(56)13-6-5-9-15-47-32(57)14-8-7-12-29-34-26(21-66-29)50-40(62)52-34)53-25(11-10-16-48-39(45)46)36(59)42(3,4)54-27(37(44)60)20-65-22-33(58)64-18-17-63-24-55-23-49-35-28(55)19-31(43)51-38(35)61/h19,23,25-27,29,34,53-54H,5-18,20-22,24H2,1-4H3,(H2,44,60)(H,47,57)(H3,43,51,61)(H4,45,46,48)(H2,50,52,62)/t25?,26-,27-,29-,34-/m0/s1
InChIKeyHEDRGUOFMMDBGE-KBAMBFFBSA-N
MW964.23 g/mol
LogP0.11
Rot. Bonds32

About 2-[(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)methoxy]ethyl 2-[(2R)-2-[[4-[[8-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-methyl-3-oxooctan-2-yl]amino]-7-(diaminomethylideneamino)-2-methyl-3-oxoheptan-2-yl]amino]-3-amino-3-oxopropyl]sulfanylacetate

2-[(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)methoxy]ethyl 2-[(2R)-2-[[4-[[8-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-methyl-3-oxooctan-2-yl]amino]-7-(diaminomethylideneamino)-2-methyl-3-oxoheptan-2-yl]amino]-3-amino-3-oxopropyl]sulfanylacetate (PubChem CID 142218309) has the molecular formula C42H69N13O9S2 and a molecular weight of 964.23 g/mol. Its IUPAC name is 2-[(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)methoxy]ethyl 2-[(2R)-2-[[4-[[8-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-methyl-3-oxooctan-2-yl]amino]-7-(diaminomethylideneamino)-2-methyl-3-oxoheptan-2-yl]amino]-3-amino-3-oxopropyl]sulfanylacetate.

Molecular Properties

Compound Name2-[(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)methoxy]ethyl 2-[(2R)-2-[[4-[[8-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-methyl-3-oxooctan-2-yl]amino]-7-(diaminomethylideneamino)-2-methyl-3-oxoheptan-2-yl]amino]-3-amino-3-oxopropyl]sulfanylacetate
PubChem CID142218309
Molecular FormulaC42H69N13O9S2
Molecular Weight964.23 g/mol
Exact Mass963.48
IUPAC Name2-[(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)methoxy]ethyl 2-[(2R)-2-[[4-[[8-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-methyl-3-oxooctan-2-yl]amino]-7-(diaminomethylideneamino)-2-methyl-3-oxoheptan-2-yl]amino]-3-amino-3-oxopropyl]sulfanylacetate
SMILESCC(C)(NC(CCCN=C(N)N)C(=O)C(C)(C)N[C@@H](CSCC(=O)OCCOCn1cnc2c(=O)[nH]c(N)cc21)C(N)=O)C(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C42H69N13O9S2/c1-41(2,30(56)13-6-5-9-15-47-32(57)14-8-7-12-29-34-26(21-66-29)50-40(62)52-34)53-25(11-10-16-48-39(45)46)36(59)42(3,4)54-27(37(44)60)20-65-22-33(58)64-18-17-63-24-55-23-49-35-28(55)19-31(43)51-38(35)61/h19,23,25-27,29,34,53-54H,5-18,20-22,24H2,1-4H3,(H2,44,60)(H,47,57)(H3,43,51,61)(H4,45,46,48)(H2,50,52,62)/t25?,26-,27-,29-,34-/m0/s1
InChIKeyHEDRGUOFMMDBGE-KBAMBFFBSA-N
XLogP0.11
TPSA348.15 Ų
H-Bond Donors10
H-Bond Acceptors17
Rotatable Bonds32
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500964.23
LogP ≤ 50.11
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 2-[(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)methoxy]ethyl 2-[(2R)-2-[[4-[[8-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-methyl-3-oxooctan-2-yl]amino]-7-(diaminomethylideneamino)-2-methyl-3-oxoheptan-2-yl]amino]-3-amino-3-oxopropyl]sulfanylacetate with MolForge

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Related Compounds

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
(2S)-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)pentanoic acid
CID 134824489
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl 6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy]hexanoate
CID 135859884
[(5S)-6-[[(2S)-1-[[2-[[6-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-[(2-azidoacetyl)amino]-6-oxohexyl]-trimethylazanium
CID 122202058
(4S)-5-[[(2S)-1-[2-[[2-[2-[2-[[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxopentanoic acid
CID 88560524
N-[5-(4-methylphenoxy)pentyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 58913176
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[3-[2-[2-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanamide
CID 51340998
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[2-[2-[3-[5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanamide
CID 124786589
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-(iodoamino)-7-oxooctyl]pentanamide
CID 54317806
(2R)-N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-2-(methylamino)-4-oxopentanamide
CID 59987974
4-methyl-N-[3-[2-[2-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanamide
CID 142452024
5-[5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentyl 6-(4-methyltriazolidin-1-yl)hexanoate
CID 121260422

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)methoxy]ethyl 2-[(2R)-2-[[4-[[8-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-methyl-3-oxooctan-2-yl]amino]-7-(diaminomethylideneamino)-2-methyl-3-oxoheptan-2-yl]amino]-3-amino-3-oxopropyl]sulfanylacetate?
The IUPAC name of 2-[(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)methoxy]ethyl 2-[(2R)-2-[[4-[[8-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-methyl-3-oxooctan-2-yl]amino]-7-(diaminomethylideneamino)-2-methyl-3-oxoheptan-2-yl]amino]-3-amino-3-oxopropyl]sulfanylacetate (CID 142218309) is 2-[(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)methoxy]ethyl 2-[(2R)-2-[[4-[[8-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-methyl-3-oxooctan-2-yl]amino]-7-(diaminomethylideneamino)-2-methyl-3-oxoheptan-2-yl]amino]-3-amino-3-oxopropyl]sulfanylacetate.
What is the SMILES notation for 2-[(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)methoxy]ethyl 2-[(2R)-2-[[4-[[8-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-methyl-3-oxooctan-2-yl]amino]-7-(diaminomethylideneamino)-2-methyl-3-oxoheptan-2-yl]amino]-3-amino-3-oxopropyl]sulfanylacetate?
The canonical SMILES for 2-[(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)methoxy]ethyl 2-[(2R)-2-[[4-[[8-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-methyl-3-oxooctan-2-yl]amino]-7-(diaminomethylideneamino)-2-methyl-3-oxoheptan-2-yl]amino]-3-amino-3-oxopropyl]sulfanylacetate is CC(C)(NC(CCCN=C(N)N)C(=O)C(C)(C)N[C@@H](CSCC(=O)OCCOCn1cnc2c(=O)[nH]c(N)cc21)C(N)=O)C(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.
What is the InChIKey of 2-[(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)methoxy]ethyl 2-[(2R)-2-[[4-[[8-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-methyl-3-oxooctan-2-yl]amino]-7-(diaminomethylideneamino)-2-methyl-3-oxoheptan-2-yl]amino]-3-amino-3-oxopropyl]sulfanylacetate?
The InChIKey is HEDRGUOFMMDBGE-KBAMBFFBSA-N. The full InChI is InChI=1S/C42H69N13O9S2/c1-41(2,30(56)13-6-5-9-15-47-32(57)14-8-7-12-29-34-26(21-66-29)50-40(62)52-34)53-25(11-10-16-48-39(45)46)36(59)42(3,4)54-27(37(44)60)20-65-22-33(58)64-18-17-63-24-55-23-49-35-28(55)19-31(43)51-38(35)61/h19,23,25-27,29,34,53-54H,5-18,20-22,24H2,1-4H3,(H2,44,60)(H,47,57)(H3,43,51,61)(H4,45,46,48)(H2,50,52,62)/t25?,26-,27-,29-,34-/m0/s1.
What are the key properties of 2-[(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)methoxy]ethyl 2-[(2R)-2-[[4-[[8-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-methyl-3-oxooctan-2-yl]amino]-7-(diaminomethylideneamino)-2-methyl-3-oxoheptan-2-yl]amino]-3-amino-3-oxopropyl]sulfanylacetate?
2-[(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)methoxy]ethyl 2-[(2R)-2-[[4-[[8-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-methyl-3-oxooctan-2-yl]amino]-7-(diaminomethylideneamino)-2-methyl-3-oxoheptan-2-yl]amino]-3-amino-3-oxopropyl]sulfanylacetate has a molecular weight of 964.23 g/mol, XLogP of 0.11, 32 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)methoxy]ethyl 2-[(2R)-2-[[4-[[8-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-methyl-3-oxooctan-2-yl]amino]-7-(diaminomethylideneamino)-2-methyl-3-oxoheptan-2-yl]amino]-3-amino-3-oxopropyl]sulfanylacetate is sourced from PubChem (CID 142218309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).