3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-N-[3-[4-[3-[[3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]amino]propylamino]butylamino]propyl]-3-methylbutanamide

C38H58N4O10 — CID 155461710

IUPAC3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-N-[3-[4-[3-[[3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]amino]propylamino]butylamino]propyl]-3-methylbutanamide
SMILESCOC1=C(OC)C(=O)C(C(C)(C)CC(=O)NCCCNCCCCNCCCNC(=O)CC(C)(C)C2=C(C)C(=O)C(OC)=C(OC)C2=O)=C(C)C1=O
InChIInChI=1S/C38H58N4O10/c1-23-27(31(47)35(51-9)33(49-7)29(23)45)37(3,4)21-25(43)41-19-13-17-39-15-11-12-16-40-18-14-20-42-26(44)22-38(5,6)28-24(2)30(46)34(50-8)36(52-10)32(28)48/h39-40H,11-22H2,1-10H3,(H,41,43)(H,42,44)
InChIKeyBZRAKTBFMWEFPM-UHFFFAOYSA-N
MW730.90 g/mol
LogP2.74
Rot. Bonds23

About 3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-N-[3-[4-[3-[[3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]amino]propylamino]butylamino]propyl]-3-methylbutanamide

3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-N-[3-[4-[3-[[3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]amino]propylamino]butylamino]propyl]-3-methylbutanamide (PubChem CID 155461710) has the molecular formula C38H58N4O10 and a molecular weight of 730.90 g/mol. Its IUPAC name is 3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-N-[3-[4-[3-[[3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]amino]propylamino]butylamino]propyl]-3-methylbutanamide.

Molecular Properties

Compound Name3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-N-[3-[4-[3-[[3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]amino]propylamino]butylamino]propyl]-3-methylbutanamide
PubChem CID155461710
Molecular FormulaC38H58N4O10
Molecular Weight730.90 g/mol
Exact Mass730.42
IUPAC Name3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-N-[3-[4-[3-[[3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]amino]propylamino]butylamino]propyl]-3-methylbutanamide
SMILESCOC1=C(OC)C(=O)C(C(C)(C)CC(=O)NCCCNCCCCNCCCNC(=O)CC(C)(C)C2=C(C)C(=O)C(OC)=C(OC)C2=O)=C(C)C1=O
InChIInChI=1S/C38H58N4O10/c1-23-27(31(47)35(51-9)33(49-7)29(23)45)37(3,4)21-25(43)41-19-13-17-39-15-11-12-16-40-18-14-20-42-26(44)22-38(5,6)28-24(2)30(46)34(50-8)36(52-10)32(28)48/h39-40H,11-22H2,1-10H3,(H,41,43)(H,42,44)
InChIKeyBZRAKTBFMWEFPM-UHFFFAOYSA-N
XLogP2.74
TPSA187.46 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.90
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

N,N-bis(2-chloroethyl)-3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanamide
CID 14415095
N,3-dimethyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
CID 20745686
2-[[3-[4-[4-[2-(2-cyanobutanoyloxy)ethylamino]-2-methyl-4-oxobutan-2-yl]-2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-methylbutanoyl]amino]ethyl 2-cyanobutanoate
CID 118193829
N-(3-acetamidopropyl)-3-methyl-3-phenylbutanamide
CID 110309467
N-(4-acetamidobutyl)-3-methyl-3-phenylbutanamide
CID 110356790
tert-butyl N-[3-[3-[4-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propylamino]butylamino]propylamino]-3-oxopropyl]carbamate
CID 10875262
3-[4-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]phenyl]-N-hexylpropanamide
CID 20633329
tert-butyl N-[3-[4-[3-[[10-[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butylamino]propylamino]-10-oxodecanoyl]amino]propylamino]butylamino]propyl]carbamate
CID 10190757
tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate
CID 10404463
tert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate
CID 15570048
N-(6-aminohexyl)-3-methoxy-3-methylbutanamide
CID 107843909
tert-butyl N-[3-[3-(butanoylamino)propylamino]propyl]carbamate
CID 163381103

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-N-[3-[4-[3-[[3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]amino]propylamino]butylamino]propyl]-3-methylbutanamide?
The IUPAC name of 3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-N-[3-[4-[3-[[3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]amino]propylamino]butylamino]propyl]-3-methylbutanamide (CID 155461710) is 3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-N-[3-[4-[3-[[3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]amino]propylamino]butylamino]propyl]-3-methylbutanamide.
What is the SMILES notation for 3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-N-[3-[4-[3-[[3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]amino]propylamino]butylamino]propyl]-3-methylbutanamide?
The canonical SMILES for 3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-N-[3-[4-[3-[[3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]amino]propylamino]butylamino]propyl]-3-methylbutanamide is COC1=C(OC)C(=O)C(C(C)(C)CC(=O)NCCCNCCCCNCCCNC(=O)CC(C)(C)C2=C(C)C(=O)C(OC)=C(OC)C2=O)=C(C)C1=O.
What is the InChIKey of 3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-N-[3-[4-[3-[[3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]amino]propylamino]butylamino]propyl]-3-methylbutanamide?
The InChIKey is BZRAKTBFMWEFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H58N4O10/c1-23-27(31(47)35(51-9)33(49-7)29(23)45)37(3,4)21-25(43)41-19-13-17-39-15-11-12-16-40-18-14-20-42-26(44)22-38(5,6)28-24(2)30(46)34(50-8)36(52-10)32(28)48/h39-40H,11-22H2,1-10H3,(H,41,43)(H,42,44).
What are the key properties of 3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-N-[3-[4-[3-[[3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]amino]propylamino]butylamino]propyl]-3-methylbutanamide?
3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-N-[3-[4-[3-[[3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]amino]propylamino]butylamino]propyl]-3-methylbutanamide has a molecular weight of 730.90 g/mol, XLogP of 2.74, 23 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-N-[3-[4-[3-[[3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]amino]propylamino]butylamino]propyl]-3-methylbutanamide is sourced from PubChem (CID 155461710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).