methyl (2R,6S)-4-[6-[(2S,6R)-1-methoxycarbonyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-4-yl]hexyl]-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecane-1-carboxylate

C30H40N2O8 — CID 100863455

IUPACmethyl (2R,6S)-4-[6-[(2S,6R)-1-methoxycarbonyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-4-yl]hexyl]-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecane-1-carboxylate
SMILESCOC(=O)C12CCC(CC1)[C@@H]1C(=O)N(CCCCCCN3C(=O)[C@@H]4C5CCC(C(=O)OC)(CC5)[C@H]4C3=O)C(=O)[C@H]12
InChIInChI=1S/C30H40N2O8/c1-39-27(37)29-11-7-17(8-12-29)19-21(29)25(35)31(23(19)33)15-5-3-4-6-16-32-24(34)20-18-9-13-30(14-10-18,28(38)40-2)22(20)26(32)36/h17-22H,3-16H2,1-2H3/t17?,18?,19-,20+,21-,22+,29?,30?
InChIKeyADLRANCHRAKKIO-YFAFEQFXSA-N
MW556.66 g/mol
LogP2.48
Rot. Bonds9

About methyl (2R,6S)-4-[6-[(2S,6R)-1-methoxycarbonyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-4-yl]hexyl]-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecane-1-carboxylate

methyl (2R,6S)-4-[6-[(2S,6R)-1-methoxycarbonyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-4-yl]hexyl]-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecane-1-carboxylate (PubChem CID 100863455) has the molecular formula C30H40N2O8 and a molecular weight of 556.66 g/mol. Its IUPAC name is methyl (2R,6S)-4-[6-[(2S,6R)-1-methoxycarbonyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-4-yl]hexyl]-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecane-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R,6S)-4-[6-[(2S,6R)-1-methoxycarbonyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-4-yl]hexyl]-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecane-1-carboxylate
PubChem CID100863455
Molecular FormulaC30H40N2O8
Molecular Weight556.66 g/mol
Exact Mass556.28
IUPAC Namemethyl (2R,6S)-4-[6-[(2S,6R)-1-methoxycarbonyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-4-yl]hexyl]-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecane-1-carboxylate
SMILESCOC(=O)C12CCC(CC1)[C@@H]1C(=O)N(CCCCCCN3C(=O)[C@@H]4C5CCC(C(=O)OC)(CC5)[C@H]4C3=O)C(=O)[C@H]12
InChIInChI=1S/C30H40N2O8/c1-39-27(37)29-11-7-17(8-12-29)19-21(29)25(35)31(23(19)33)15-5-3-4-6-16-32-24(34)20-18-9-13-30(14-10-18,28(38)40-2)22(20)26(32)36/h17-22H,3-16H2,1-2H3/t17?,18?,19-,20+,21-,22+,29?,30?
InChIKeyADLRANCHRAKKIO-YFAFEQFXSA-N
XLogP2.48
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.66
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (2R,6S)-4-[6-[(2S,6R)-1-methoxycarbonyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-4-yl]hexyl]-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecane-1-carboxylate with MolForge

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Related Compounds

methyl 4-oxobicyclo[3.2.0]heptane-1-carboxylate
CID 130037727
methyl 2-amino-6-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylhexanoate
CID 64837033
methyl (1S,5S,8R)-8-hydroxy-3-azabicyclo[3.2.1]octane-1-carboxylate
CID 130985038
trimethyl (2R,3R)-bicyclo[2.2.2]octane-1,2,3-tricarboxylate
CID 915119
3-pentyl-3-azabicyclo[3.2.0]heptane-2,4-dione
CID 121221286
(1R,2R,6S,7R)-4-[4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124719889
(3aR,4R,7S,7aS)-2-decyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 11023214
methyl 3,5-dioxobicyclo[4.2.0]octane-1-carboxylate
CID 54357445
methyl 3-(aminomethyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 115071536
methyl 3,5-diethyl-1-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217437
methyl (1R,3R,3aS,6aS)-3,5-diethyl-1-(2-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7401369
methyl (1S,3S,3aR,6aR)-5-ethyl-1-(4-fluorophenyl)-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 11901997

Frequently Asked Questions

What is the IUPAC name of methyl (2R,6S)-4-[6-[(2S,6R)-1-methoxycarbonyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-4-yl]hexyl]-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecane-1-carboxylate?
The IUPAC name of methyl (2R,6S)-4-[6-[(2S,6R)-1-methoxycarbonyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-4-yl]hexyl]-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecane-1-carboxylate (CID 100863455) is methyl (2R,6S)-4-[6-[(2S,6R)-1-methoxycarbonyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-4-yl]hexyl]-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecane-1-carboxylate.
What is the SMILES notation for methyl (2R,6S)-4-[6-[(2S,6R)-1-methoxycarbonyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-4-yl]hexyl]-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecane-1-carboxylate?
The canonical SMILES for methyl (2R,6S)-4-[6-[(2S,6R)-1-methoxycarbonyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-4-yl]hexyl]-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecane-1-carboxylate is COC(=O)C12CCC(CC1)[C@@H]1C(=O)N(CCCCCCN3C(=O)[C@@H]4C5CCC(C(=O)OC)(CC5)[C@H]4C3=O)C(=O)[C@H]12.
What is the InChIKey of methyl (2R,6S)-4-[6-[(2S,6R)-1-methoxycarbonyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-4-yl]hexyl]-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecane-1-carboxylate?
The InChIKey is ADLRANCHRAKKIO-YFAFEQFXSA-N. The full InChI is InChI=1S/C30H40N2O8/c1-39-27(37)29-11-7-17(8-12-29)19-21(29)25(35)31(23(19)33)15-5-3-4-6-16-32-24(34)20-18-9-13-30(14-10-18,28(38)40-2)22(20)26(32)36/h17-22H,3-16H2,1-2H3/t17?,18?,19-,20+,21-,22+,29?,30?.
What are the key properties of methyl (2R,6S)-4-[6-[(2S,6R)-1-methoxycarbonyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-4-yl]hexyl]-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecane-1-carboxylate?
methyl (2R,6S)-4-[6-[(2S,6R)-1-methoxycarbonyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-4-yl]hexyl]-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecane-1-carboxylate has a molecular weight of 556.66 g/mol, XLogP of 2.48, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,6S)-4-[6-[(2S,6R)-1-methoxycarbonyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-4-yl]hexyl]-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecane-1-carboxylate is sourced from PubChem (CID 100863455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).