methyl N-[2,3,4,4,4-pentahydroxy-1-oxo-1-[2-[5-[7-[2-[4-[[3,4,4,4-tetrahydroxy-2-(methoxycarbonylamino)-3-(trihydroxymethyl)butanoyl]amino]butyl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(trihydroxymethyl)butan-2-yl]carbamate

C40H50N8O23 — CID 91615655

IUPACmethyl N-[2,3,4,4,4-pentahydroxy-1-oxo-1-[2-[5-[7-[2-[4-[[3,4,4,4-tetrahydroxy-2-(methoxycarbonylamino)-3-(trihydroxymethyl)butanoyl]amino]butyl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(trihydroxymethyl)butan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)NCCCCc1ncc(-c2ccc3c(c2)Oc2ccc(-c4cnc(C5CCCN5C(=O)C(O)(NC(=O)OC)C(O)(C(O)(O)O)C(O)(O)O)[nH]4)cc2O3)[nH]1)C(O)(C(O)(O)O)C(O)(O)O
InChIInChI=1S/C40H50N8O23/c1-68-32(51)46-28(34(53,37(56,57)58)38(59,60)61)30(49)41-12-4-3-7-27-42-16-20(44-27)18-8-10-23-25(14-18)70-24-11-9-19(15-26(24)71-23)21-17-43-29(45-21)22-6-5-13-48(22)31(50)35(54,47-33(52)69-2)36(55,39(62,63)64)40(65,66)67/h8-11,14-17,22,28,53-67H,3-7,12-13H2,1-2H3,(H,41,49)(H,42,44)(H,43,45)(H,46,51)(H,47,52)
InChIKeyDNZKMKACGZUFHF-UHFFFAOYSA-N
MW1010.87 g/mol
LogP-5.78
Rot. Bonds18

About methyl N-[2,3,4,4,4-pentahydroxy-1-oxo-1-[2-[5-[7-[2-[4-[[3,4,4,4-tetrahydroxy-2-(methoxycarbonylamino)-3-(trihydroxymethyl)butanoyl]amino]butyl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(trihydroxymethyl)butan-2-yl]carbamate

methyl N-[2,3,4,4,4-pentahydroxy-1-oxo-1-[2-[5-[7-[2-[4-[[3,4,4,4-tetrahydroxy-2-(methoxycarbonylamino)-3-(trihydroxymethyl)butanoyl]amino]butyl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(trihydroxymethyl)butan-2-yl]carbamate (PubChem CID 91615655) has the molecular formula C40H50N8O23 and a molecular weight of 1010.87 g/mol. Its IUPAC name is methyl N-[2,3,4,4,4-pentahydroxy-1-oxo-1-[2-[5-[7-[2-[4-[[3,4,4,4-tetrahydroxy-2-(methoxycarbonylamino)-3-(trihydroxymethyl)butanoyl]amino]butyl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(trihydroxymethyl)butan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[2,3,4,4,4-pentahydroxy-1-oxo-1-[2-[5-[7-[2-[4-[[3,4,4,4-tetrahydroxy-2-(methoxycarbonylamino)-3-(trihydroxymethyl)butanoyl]amino]butyl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(trihydroxymethyl)butan-2-yl]carbamate
PubChem CID91615655
Molecular FormulaC40H50N8O23
Molecular Weight1010.87 g/mol
Exact Mass1010.30
IUPAC Namemethyl N-[2,3,4,4,4-pentahydroxy-1-oxo-1-[2-[5-[7-[2-[4-[[3,4,4,4-tetrahydroxy-2-(methoxycarbonylamino)-3-(trihydroxymethyl)butanoyl]amino]butyl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(trihydroxymethyl)butan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)NCCCCc1ncc(-c2ccc3c(c2)Oc2ccc(-c4cnc(C5CCCN5C(=O)C(O)(NC(=O)OC)C(O)(C(O)(O)O)C(O)(O)O)[nH]4)cc2O3)[nH]1)C(O)(C(O)(O)O)C(O)(O)O
InChIInChI=1S/C40H50N8O23/c1-68-32(51)46-28(34(53,37(56,57)58)38(59,60)61)30(49)41-12-4-3-7-27-42-16-20(44-27)18-8-10-23-25(14-18)70-24-11-9-19(15-26(24)71-23)21-17-43-29(45-21)22-6-5-13-48(22)31(50)35(54,47-33(52)69-2)36(55,39(62,63)64)40(65,66)67/h8-11,14-17,22,28,53-67H,3-7,12-13H2,1-2H3,(H,41,49)(H,42,44)(H,43,45)(H,46,51)(H,47,52)
InChIKeyDNZKMKACGZUFHF-UHFFFAOYSA-N
XLogP-5.78
TPSA505.34 Ų
H-Bond Donors20
H-Bond Acceptors25
Rotatable Bonds18
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001010.87
LogP ≤ 5-5.78
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl N-[2,3,4,4,4-pentahydroxy-1-oxo-1-[2-[5-[7-[2-[4-[[3,4,4,4-tetrahydroxy-2-(methoxycarbonylamino)-3-(trihydroxymethyl)butanoyl]amino]butyl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(trihydroxymethyl)butan-2-yl]carbamate with MolForge

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Related Compounds

methyl N-[(1R)-1-cyclopropyl-2-[(2S)-2-[5-[8-[2-[(2R)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 56652595
methyl N-[2-[2-[5-[8-[2-[1-[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-3,3-dimethylbutyl]carbamate
CID 123932435
methyl N-[1-[2-[5-[6-[2-[4-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butyl]-1H-imidazol-5-yl]-9,9-dimethylxanthen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 91237406
methyl N-[2,3,4,4,4-pentahydroxy-1-oxo-1-[2-[5-[4-[4-[2-[1-[2,3,4,4,4-pentahydroxy-2-(methoxycarbonylamino)-3-(trihydroxymethyl)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(trihydroxymethyl)butan-2-yl]carbamate
CID 91050434
tert-butyl (2S)-2-(5-dibenzo-p-dioxin-2-yl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 66588272
tert-butyl N-[1-cyclohexa-2,4-dien-1-yl-2-[4-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]butylamino]-2-oxoethyl]carbamate
CID 123429352
methyl N-[1-[2-[5-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9H-xanthen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 76516087
methyl N-[1-[2-[5-[3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-benzo[b][1,4]benzodioxepin-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 77449105
methyl N-[(2S)-1-[(2S)-2-[5-[(9Z)-9-ethylidene-6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]xanthen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 127043234
methyl N-[1-[4-[5-[7-[2-[2-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]methylsulfanyl]ethyl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-1H-imidazol-2-yl]-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 90693409
methyl N-[(1R)-2-[(2S)-2-[5-[7-[2-[(2R)-1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9H-xanthen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 46932135
methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16)-hexaen-11-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 66556373

Frequently Asked Questions

What is the IUPAC name of methyl N-[2,3,4,4,4-pentahydroxy-1-oxo-1-[2-[5-[7-[2-[4-[[3,4,4,4-tetrahydroxy-2-(methoxycarbonylamino)-3-(trihydroxymethyl)butanoyl]amino]butyl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(trihydroxymethyl)butan-2-yl]carbamate?
The IUPAC name of methyl N-[2,3,4,4,4-pentahydroxy-1-oxo-1-[2-[5-[7-[2-[4-[[3,4,4,4-tetrahydroxy-2-(methoxycarbonylamino)-3-(trihydroxymethyl)butanoyl]amino]butyl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(trihydroxymethyl)butan-2-yl]carbamate (CID 91615655) is methyl N-[2,3,4,4,4-pentahydroxy-1-oxo-1-[2-[5-[7-[2-[4-[[3,4,4,4-tetrahydroxy-2-(methoxycarbonylamino)-3-(trihydroxymethyl)butanoyl]amino]butyl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(trihydroxymethyl)butan-2-yl]carbamate.
What is the SMILES notation for methyl N-[2,3,4,4,4-pentahydroxy-1-oxo-1-[2-[5-[7-[2-[4-[[3,4,4,4-tetrahydroxy-2-(methoxycarbonylamino)-3-(trihydroxymethyl)butanoyl]amino]butyl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(trihydroxymethyl)butan-2-yl]carbamate?
The canonical SMILES for methyl N-[2,3,4,4,4-pentahydroxy-1-oxo-1-[2-[5-[7-[2-[4-[[3,4,4,4-tetrahydroxy-2-(methoxycarbonylamino)-3-(trihydroxymethyl)butanoyl]amino]butyl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(trihydroxymethyl)butan-2-yl]carbamate is COC(=O)NC(C(=O)NCCCCc1ncc(-c2ccc3c(c2)Oc2ccc(-c4cnc(C5CCCN5C(=O)C(O)(NC(=O)OC)C(O)(C(O)(O)O)C(O)(O)O)[nH]4)cc2O3)[nH]1)C(O)(C(O)(O)O)C(O)(O)O.
What is the InChIKey of methyl N-[2,3,4,4,4-pentahydroxy-1-oxo-1-[2-[5-[7-[2-[4-[[3,4,4,4-tetrahydroxy-2-(methoxycarbonylamino)-3-(trihydroxymethyl)butanoyl]amino]butyl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(trihydroxymethyl)butan-2-yl]carbamate?
The InChIKey is DNZKMKACGZUFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50N8O23/c1-68-32(51)46-28(34(53,37(56,57)58)38(59,60)61)30(49)41-12-4-3-7-27-42-16-20(44-27)18-8-10-23-25(14-18)70-24-11-9-19(15-26(24)71-23)21-17-43-29(45-21)22-6-5-13-48(22)31(50)35(54,47-33(52)69-2)36(55,39(62,63)64)40(65,66)67/h8-11,14-17,22,28,53-67H,3-7,12-13H2,1-2H3,(H,41,49)(H,42,44)(H,43,45)(H,46,51)(H,47,52).
What are the key properties of methyl N-[2,3,4,4,4-pentahydroxy-1-oxo-1-[2-[5-[7-[2-[4-[[3,4,4,4-tetrahydroxy-2-(methoxycarbonylamino)-3-(trihydroxymethyl)butanoyl]amino]butyl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(trihydroxymethyl)butan-2-yl]carbamate?
methyl N-[2,3,4,4,4-pentahydroxy-1-oxo-1-[2-[5-[7-[2-[4-[[3,4,4,4-tetrahydroxy-2-(methoxycarbonylamino)-3-(trihydroxymethyl)butanoyl]amino]butyl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(trihydroxymethyl)butan-2-yl]carbamate has a molecular weight of 1010.87 g/mol, XLogP of -5.78, 18 rotatable bonds, 20 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2,3,4,4,4-pentahydroxy-1-oxo-1-[2-[5-[7-[2-[4-[[3,4,4,4-tetrahydroxy-2-(methoxycarbonylamino)-3-(trihydroxymethyl)butanoyl]amino]butyl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(trihydroxymethyl)butan-2-yl]carbamate is sourced from PubChem (CID 91615655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).