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

C53H70N8O17S — CID 171818305

IUPACN-(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
SMILESCC1CCCN1C(=O)CNC(=O)CNC(=O)CCNC(=O)c1cccc(S(C)(=O)=O)n1.COC1CN(C2CCOC(C)C2O)CCO1.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(C(=O)NCCNC=O)CC3
InChIInChI=1S/C23H22N2O7.C19H27N5O6S.C11H21NO4/c1-32-15-4-2-3-13-16(15)22(30)18-17(20(13)28)21(29)14-9-11(5-6-12(14)19(18)27)23(31)25-8-7-24-10-26;1-13-5-4-10-24(13)18(27)12-22-16(26)11-21-15(25)8-9-20-19(28)14-6-3-7-17(23-14)31(2,29)30;1-8-11(13)9(3-5-15-8)12-4-6-16-10(7-12)14-2/h2-4,10-11,27,29H,5-9H2,1H3,(H,24,26)(H,25,31);3,6-7,13H,4-5,8-12H2,1-2H3,(H,20,28)(H,21,25)(H,22,26);8-11,13H,3-7H2,1-2H3
InChIKeyXOQJYUSWOWDQPA-UHFFFAOYSA-N
MW1123.25 g/mol
LogP-0.47
Rot. Bonds17

About 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

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 (PubChem CID 171818305) has the molecular formula C53H70N8O17S and a molecular weight of 1123.25 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID171818305
Molecular FormulaC53H70N8O17S
Molecular Weight1123.25 g/mol
Exact Mass1122.46
IUPAC NameN-(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
SMILESCC1CCCN1C(=O)CNC(=O)CNC(=O)CCNC(=O)c1cccc(S(C)(=O)=O)n1.COC1CN(C2CCOC(C)C2O)CCO1.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(C(=O)NCCNC=O)CC3
InChIInChI=1S/C23H22N2O7.C19H27N5O6S.C11H21NO4/c1-32-15-4-2-3-13-16(15)22(30)18-17(20(13)28)21(29)14-9-11(5-6-12(14)19(18)27)23(31)25-8-7-24-10-26;1-13-5-4-10-24(13)18(27)12-22-16(26)11-21-15(25)8-9-20-19(28)14-6-3-7-17(23-14)31(2,29)30;1-8-11(13)9(3-5-15-8)12-4-6-16-10(7-12)14-2/h2-4,10-11,27,29H,5-9H2,1H3,(H,24,26)(H,25,31);3,6-7,13H,4-5,8-12H2,1-2H3,(H,20,28)(H,21,25)(H,22,26);8-11,13H,3-7H2,1-2H3
InChIKeyXOQJYUSWOWDQPA-UHFFFAOYSA-N
XLogP-0.47
TPSA347.83 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001123.25
LogP ≤ 5-0.47
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
5-cyano-N-[3-[[2-[[2-[3-[3-[(5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carbonyl)amino]propylamino]propylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-6-propan-2-ylsulfanylpyridine-2-carboxamide
CID 172565843
N-[3-[3-[(2-formamidoacetyl)amino]propylamino]propyl]-5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide
CID 171818374
6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;N-(3,6-dihydroxy-2-methyloxan-4-yl)-1-(2-formamidoacetyl)pyrrolidine-2-carboxamide;methoxymethylbenzene
CID 142028995
(2S)-5,12-dihydroxy-7-methoxy-6,11-dioxo-N-(2-sulfanylethyl)-1,2,3,4-tetrahydrotetracene-2-carboxamide
CID 145041168
(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
(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
[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
(8S)-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;2-[(3,5-dihydroxy-2-methyloxan-4-yl)carbamoyl]cyclohexene-1-carboxylic acid
CID 144637420

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CCCN1C(=O)CNC(=O)CNC(=O)CCNC(=O)c1cccc(S(C)(=O)=O)n1.COC1CN(C2CCOC(C)C2O)CCO1.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(C(=O)NCCNC=O)CC3.
What is the InChIKey of 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?
The InChIKey is XOQJYUSWOWDQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O7.C19H27N5O6S.C11H21NO4/c1-32-15-4-2-3-13-16(15)22(30)18-17(20(13)28)21(29)14-9-11(5-6-12(14)19(18)27)23(31)25-8-7-24-10-26;1-13-5-4-10-24(13)18(27)12-22-16(26)11-21-15(25)8-9-20-19(28)14-6-3-7-17(23-14)31(2,29)30;1-8-11(13)9(3-5-15-8)12-4-6-16-10(7-12)14-2/h2-4,10-11,27,29H,5-9H2,1H3,(H,24,26)(H,25,31);3,6-7,13H,4-5,8-12H2,1-2H3,(H,20,28)(H,21,25)(H,22,26);8-11,13H,3-7H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 1123.25 g/mol, XLogP of -0.47, 17 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171818305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).