N-[2-[2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]acetyl]-2-azaspiro[3.3]heptan-6-yl]-5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide;methanol;2-methoxy-4-(3-methoxy-2-methyloxan-4-yl)morpholine

C52H67N7O17 — CID 171818238

IUPACN-[2-[2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]acetyl]-2-azaspiro[3.3]heptan-6-yl]-5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide;methanol;2-methoxy-4-(3-methoxy-2-methyloxan-4-yl)morpholine
SMILESCO.COC1CN(C2CCOC(C)C2OC)CCO1.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(C(=O)NC1CC2(C1)CN(C(=O)CNC(=O)CNC(=O)CNC(=O)CCN1C(=O)C=CC1=O)C2)CC3
InChIInChI=1S/C39H40N6O12.C12H23NO4.CH4O/c1-57-24-4-2-3-22-31(24)37(55)33-32(35(22)53)36(54)23-11-19(5-6-21(23)34(33)52)38(56)43-20-12-39(13-20)17-44(18-39)30(51)16-42-27(48)15-41-26(47)14-40-25(46)9-10-45-28(49)7-8-29(45)50;1-9-12(15-3)10(4-6-16-9)13-5-7-17-11(8-13)14-2;1-2/h2-4,7-8,19-20,52,54H,5-6,9-18H2,1H3,(H,40,46)(H,41,47)(H,42,48)(H,43,56);9-12H,4-8H2,1-3H3;2H,1H3
InChIKeyQYHMPHOVHRDUAJ-UHFFFAOYSA-N
MW1062.14 g/mol
LogP-1.15
Rot. Bonds15

About N-[2-[2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]acetyl]-2-azaspiro[3.3]heptan-6-yl]-5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide;methanol;2-methoxy-4-(3-methoxy-2-methyloxan-4-yl)morpholine

N-[2-[2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]acetyl]-2-azaspiro[3.3]heptan-6-yl]-5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide;methanol;2-methoxy-4-(3-methoxy-2-methyloxan-4-yl)morpholine (PubChem CID 171818238) has the molecular formula C52H67N7O17 and a molecular weight of 1062.14 g/mol. Its IUPAC name is N-[2-[2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]acetyl]-2-azaspiro[3.3]heptan-6-yl]-5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide;methanol;2-methoxy-4-(3-methoxy-2-methyloxan-4-yl)morpholine.

Molecular Properties

Compound NameN-[2-[2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]acetyl]-2-azaspiro[3.3]heptan-6-yl]-5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide;methanol;2-methoxy-4-(3-methoxy-2-methyloxan-4-yl)morpholine
PubChem CID171818238
Molecular FormulaC52H67N7O17
Molecular Weight1062.14 g/mol
Exact Mass1061.46
IUPAC NameN-[2-[2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]acetyl]-2-azaspiro[3.3]heptan-6-yl]-5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide;methanol;2-methoxy-4-(3-methoxy-2-methyloxan-4-yl)morpholine
SMILESCO.COC1CN(C2CCOC(C)C2OC)CCO1.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(C(=O)NC1CC2(C1)CN(C(=O)CNC(=O)CNC(=O)CNC(=O)CCN1C(=O)C=CC1=O)C2)CC3
InChIInChI=1S/C39H40N6O12.C12H23NO4.CH4O/c1-57-24-4-2-3-22-31(24)37(55)33-32(35(22)53)36(54)23-11-19(5-6-21(23)34(33)52)38(56)43-20-12-39(13-20)17-44(18-39)30(51)16-42-27(48)15-41-26(47)14-40-25(46)9-10-45-28(49)7-8-29(45)50;1-9-12(15-3)10(4-6-16-9)13-5-7-17-11(8-13)14-2;1-2/h2-4,7-8,19-20,52,54H,5-6,9-18H2,1H3,(H,40,46)(H,41,47)(H,42,48)(H,43,56);9-12H,4-8H2,1-3H3;2H,1H3
InChIKeyQYHMPHOVHRDUAJ-UHFFFAOYSA-N
XLogP-1.15
TPSA318.31 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001062.14
LogP ≤ 5-1.15
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze N-[2-[2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]acetyl]-2-azaspiro[3.3]heptan-6-yl]-5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide;methanol;2-methoxy-4-(3-methoxy-2-methyloxan-4-yl)morpholine with MolForge

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Related Compounds

N-[(1-aminocyclopropyl)methyl]-5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide;4-(2-methoxymorpholin-4-yl)-2-methyloxan-3-ol
CID 171538601
8-(2,6-diazaspiro[3.4]octane-6-carbonyl)-6,11-dihydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;4-(2-methoxymorpholin-4-yl)-2-methyloxan-3-ol
CID 171538545
N-(2-formamidoethyl)-5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide;4-(2-methoxymorpholin-4-yl)-2-methyloxan-3-ol;N-[3-[[2-[[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-6-methylsulfonylpyridine-2-carboxamide
CID 171818305
[4-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[1-oxo-1-[2-[(2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl)amino]ethylamino]propan-2-yl]carbamate;4-(2-methoxymorpholin-4-yl)-2-methyloxan-3-ol
CID 166149916
(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2S)-1-[[1-[[(6S)-4-[(2S,3S,4S)-3-hydroxy-2-methyloxan-4-yl]-6-methoxymorpholin-2-yl]-[1-[(2S,4S)-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]azetidin-3-yl]methyl]azetidin-3-yl]amino]-1-oxopropan-2-yl]propanamide
CID 171818199
(2R,4S)-5,12-dihydroxy-4-[(4S,5S,6S)-5-hydroxy-4-[(2S)-2-methoxymorpholin-4-yl]-6-methyloxan-2-yl]oxy-N-[2-[3-[[2-[[2-[3-[3-(3-iodoheptan-3-yl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]acetyl]amino]acetyl]amino]-2-oxopyrrolidin-1-yl]ethyl]-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide
CID 174345271
N-(3-aminocyclobutyl)-5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide
CID 171538508
N-[3-[[2-[[2-[(2S)-2-[2-[(5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carbonyl)amino]ethylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-6-methylsulfanylpyridine-2-carboxamide
CID 172565736
(2S)-5,12-dihydroxy-7-methoxy-6,11-dioxo-N-(2-sulfanylethyl)-1,2,3,4-tetrahydrotetracene-2-carboxamide
CID 145041168
3-(2,5-dioxopyrrol-1-yl)-N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]propanamide
CID 118154724
(8S)-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;(4R,6R)-6-methoxy-2-methyl-4-morpholin-4-yloxan-3-ol
CID 172625505
N-[2-[2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]propanoylamino]ethyl]-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide;(9R)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane;propane
CID 170636704

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]acetyl]-2-azaspiro[3.3]heptan-6-yl]-5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide;methanol;2-methoxy-4-(3-methoxy-2-methyloxan-4-yl)morpholine?
The IUPAC name of N-[2-[2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]acetyl]-2-azaspiro[3.3]heptan-6-yl]-5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide;methanol;2-methoxy-4-(3-methoxy-2-methyloxan-4-yl)morpholine (CID 171818238) is N-[2-[2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]acetyl]-2-azaspiro[3.3]heptan-6-yl]-5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide;methanol;2-methoxy-4-(3-methoxy-2-methyloxan-4-yl)morpholine.
What is the SMILES notation for N-[2-[2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]acetyl]-2-azaspiro[3.3]heptan-6-yl]-5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide;methanol;2-methoxy-4-(3-methoxy-2-methyloxan-4-yl)morpholine?
The canonical SMILES for N-[2-[2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]acetyl]-2-azaspiro[3.3]heptan-6-yl]-5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide;methanol;2-methoxy-4-(3-methoxy-2-methyloxan-4-yl)morpholine is CO.COC1CN(C2CCOC(C)C2OC)CCO1.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(C(=O)NC1CC2(C1)CN(C(=O)CNC(=O)CNC(=O)CNC(=O)CCN1C(=O)C=CC1=O)C2)CC3.
What is the InChIKey of N-[2-[2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]acetyl]-2-azaspiro[3.3]heptan-6-yl]-5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide;methanol;2-methoxy-4-(3-methoxy-2-methyloxan-4-yl)morpholine?
The InChIKey is QYHMPHOVHRDUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40N6O12.C12H23NO4.CH4O/c1-57-24-4-2-3-22-31(24)37(55)33-32(35(22)53)36(54)23-11-19(5-6-21(23)34(33)52)38(56)43-20-12-39(13-20)17-44(18-39)30(51)16-42-27(48)15-41-26(47)14-40-25(46)9-10-45-28(49)7-8-29(45)50;1-9-12(15-3)10(4-6-16-9)13-5-7-17-11(8-13)14-2;1-2/h2-4,7-8,19-20,52,54H,5-6,9-18H2,1H3,(H,40,46)(H,41,47)(H,42,48)(H,43,56);9-12H,4-8H2,1-3H3;2H,1H3.
What are the key properties of N-[2-[2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]acetyl]-2-azaspiro[3.3]heptan-6-yl]-5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide;methanol;2-methoxy-4-(3-methoxy-2-methyloxan-4-yl)morpholine?
N-[2-[2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]acetyl]-2-azaspiro[3.3]heptan-6-yl]-5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide;methanol;2-methoxy-4-(3-methoxy-2-methyloxan-4-yl)morpholine has a molecular weight of 1062.14 g/mol, XLogP of -1.15, 15 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]acetyl]-2-azaspiro[3.3]heptan-6-yl]-5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide;methanol;2-methoxy-4-(3-methoxy-2-methyloxan-4-yl)morpholine is sourced from PubChem (CID 171818238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).