(2S,4R)-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-5,12-dihydroxy-7-methoxy-2-methyl-4-[[(2R)-5-[(3R)-morpholin-3-yl]oxyoxan-2-yl]methyl]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide

C37H41N3O11 — CID 143928085

IUPAC(2S,4R)-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-5,12-dihydroxy-7-methoxy-2-methyl-4-[[(2R)-5-[(3R)-morpholin-3-yl]oxyoxan-2-yl]methyl]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](C)(C(=O)NCCN1C(=O)C=CC1=O)C[C@@H]3C[C@H]1CCC(O[C@@H]2COCCN2)CO1
InChIInChI=1S/C37H41N3O11/c1-37(36(47)39-10-12-40-26(41)8-9-27(40)42)15-19(14-20-6-7-21(17-50-20)51-25-18-49-13-11-38-25)28-23(16-37)33(44)30-31(34(28)45)35(46)29-22(32(30)43)4-3-5-24(29)48-2/h3-5,8-9,19-21,25,38,44-45H,6-7,10-18H2,1-2H3,(H,39,47)/t19-,20+,21?,25+,37-/m0/s1
InChIKeyZCTWJVMQIPILAE-SSRHZSLLSA-N
MW703.75 g/mol
LogP1.86
Rot. Bonds9

About (2S,4R)-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-5,12-dihydroxy-7-methoxy-2-methyl-4-[[(2R)-5-[(3R)-morpholin-3-yl]oxyoxan-2-yl]methyl]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide

(2S,4R)-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-5,12-dihydroxy-7-methoxy-2-methyl-4-[[(2R)-5-[(3R)-morpholin-3-yl]oxyoxan-2-yl]methyl]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide (PubChem CID 143928085) has the molecular formula C37H41N3O11 and a molecular weight of 703.75 g/mol. Its IUPAC name is (2S,4R)-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-5,12-dihydroxy-7-methoxy-2-methyl-4-[[(2R)-5-[(3R)-morpholin-3-yl]oxyoxan-2-yl]methyl]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-5,12-dihydroxy-7-methoxy-2-methyl-4-[[(2R)-5-[(3R)-morpholin-3-yl]oxyoxan-2-yl]methyl]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide
PubChem CID143928085
Molecular FormulaC37H41N3O11
Molecular Weight703.75 g/mol
Exact Mass703.27
IUPAC Name(2S,4R)-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-5,12-dihydroxy-7-methoxy-2-methyl-4-[[(2R)-5-[(3R)-morpholin-3-yl]oxyoxan-2-yl]methyl]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](C)(C(=O)NCCN1C(=O)C=CC1=O)C[C@@H]3C[C@H]1CCC(O[C@@H]2COCCN2)CO1
InChIInChI=1S/C37H41N3O11/c1-37(36(47)39-10-12-40-26(41)8-9-27(40)42)15-19(14-20-6-7-21(17-50-20)51-25-18-49-13-11-38-25)28-23(16-37)33(44)30-31(34(28)45)35(46)29-22(32(30)43)4-3-5-24(29)48-2/h3-5,8-9,19-21,25,38,44-45H,6-7,10-18H2,1-2H3,(H,39,47)/t19-,20+,21?,25+,37-/m0/s1
InChIKeyZCTWJVMQIPILAE-SSRHZSLLSA-N
XLogP1.86
TPSA190.03 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.75
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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 (2S,4R)-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-5,12-dihydroxy-7-methoxy-2-methyl-4-[[(2R)-5-[(3R)-morpholin-3-yl]oxyoxan-2-yl]methyl]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide with MolForge

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Related Compounds

N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-5,12-dihydroxy-7-methoxy-2-methyl-4-[(5-morpholin-3-yloxyoxan-2-yl)methyl]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide
CID 90738601
ethane;propane;(2S,4S)-2,5,12-trihydroxy-7-methoxy-N-[2-(methylamino)-2-oxoethyl]-4-[(5S)-5-morpholin-3-yloxyoxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide
CID 170725194
(7R,9S)-9-acetyl-6,11-dihydroxy-4-methoxy-9-methyl-7-[[(2R)-oxan-2-yl]methyl]-8,10-dihydro-7H-tetracene-5,12-dione
CID 130253694
(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[(2R,5S,6S)-6-methyl-5-[(3R)-morpholin-3-yl]oxyoxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxylic acid
CID 147211312
2-[1-[2-[5,12-dihydroxy-7-methoxy-4-(5-morpholin-3-yloxyoxan-2-yl)oxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-2-yl]-2-oxoethoxy]cyclohexyl]oxyacetamide
CID 91098239
(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyethanimidoyl)-4-methoxy-7-[(2R,5S,6S)-6-methyl-5-[(3R)-morpholin-3-yl]oxyoxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 148903338
N-[(E)-[1-[(4S)-4-[(4-amino-5-hydroxy-3,4-dihydro-2H-pyran-2-yl)oxy]-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 88561443
N-[(Z)-[1-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 25058411
(7R,9R)-7-cyclohexyloxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 90464112
(4S)-N-[2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]ethyl]-5,12-dihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide
CID 170636709
(7S,9R)-9-acetyl-6,9,11-trihydroxy-4-methoxy-7-[[(2R,6S)-6-methyloxan-2-yl]methyl]-8,10-dihydro-7H-tetracene-5,12-dione
CID 147260872
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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-5,12-dihydroxy-7-methoxy-2-methyl-4-[[(2R)-5-[(3R)-morpholin-3-yl]oxyoxan-2-yl]methyl]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide?
The IUPAC name of (2S,4R)-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-5,12-dihydroxy-7-methoxy-2-methyl-4-[[(2R)-5-[(3R)-morpholin-3-yl]oxyoxan-2-yl]methyl]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide (CID 143928085) is (2S,4R)-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-5,12-dihydroxy-7-methoxy-2-methyl-4-[[(2R)-5-[(3R)-morpholin-3-yl]oxyoxan-2-yl]methyl]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-5,12-dihydroxy-7-methoxy-2-methyl-4-[[(2R)-5-[(3R)-morpholin-3-yl]oxyoxan-2-yl]methyl]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-5,12-dihydroxy-7-methoxy-2-methyl-4-[[(2R)-5-[(3R)-morpholin-3-yl]oxyoxan-2-yl]methyl]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](C)(C(=O)NCCN1C(=O)C=CC1=O)C[C@@H]3C[C@H]1CCC(O[C@@H]2COCCN2)CO1.
What is the InChIKey of (2S,4R)-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-5,12-dihydroxy-7-methoxy-2-methyl-4-[[(2R)-5-[(3R)-morpholin-3-yl]oxyoxan-2-yl]methyl]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide?
The InChIKey is ZCTWJVMQIPILAE-SSRHZSLLSA-N. The full InChI is InChI=1S/C37H41N3O11/c1-37(36(47)39-10-12-40-26(41)8-9-27(40)42)15-19(14-20-6-7-21(17-50-20)51-25-18-49-13-11-38-25)28-23(16-37)33(44)30-31(34(28)45)35(46)29-22(32(30)43)4-3-5-24(29)48-2/h3-5,8-9,19-21,25,38,44-45H,6-7,10-18H2,1-2H3,(H,39,47)/t19-,20+,21?,25+,37-/m0/s1.
What are the key properties of (2S,4R)-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-5,12-dihydroxy-7-methoxy-2-methyl-4-[[(2R)-5-[(3R)-morpholin-3-yl]oxyoxan-2-yl]methyl]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide?
(2S,4R)-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-5,12-dihydroxy-7-methoxy-2-methyl-4-[[(2R)-5-[(3R)-morpholin-3-yl]oxyoxan-2-yl]methyl]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide has a molecular weight of 703.75 g/mol, XLogP of 1.86, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-5,12-dihydroxy-7-methoxy-2-methyl-4-[[(2R)-5-[(3R)-morpholin-3-yl]oxyoxan-2-yl]methyl]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide is sourced from PubChem (CID 143928085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).