5-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidin-1-yl]-N-[3-hydroxy-2-methyl-6-[[(3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]pyrazine-2-carboxamide

C57H60N8O16 — CID 136625924

IUPAC5-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidin-1-yl]-N-[3-hydroxy-2-methyl-6-[[(3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]pyrazine-2-carboxamide
SMILESCCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(OC2CCN(c3cnc(C(=O)NC4CC(OC5C[C@](O)(C(=O)CO)Cc6c(O)c7c(c(O)c65)C(=O)c5c(OC)cccc5C7=O)OC(C)C4O)cn3)CC2)cc1
InChIInChI=1S/C57H60N8O16/c1-6-58-56(76)54-63-62-53(33-18-32(26(2)3)37(67)20-38(33)68)65(54)28-10-12-29(13-11-28)80-30-14-16-64(17-15-30)42-24-59-36(23-60-42)55(75)61-35-19-43(79-27(4)48(35)70)81-40-22-57(77,41(69)25-66)21-34-45(40)52(74)47-46(50(34)72)49(71)31-8-7-9-39(78-5)44(31)51(47)73/h7-13,18,20,23-24,26-27,30,35,40,43,48,66-68,70,72,74,77H,6,14-17,19,21-22,25H2,1-5H3,(H,58,76)(H,61,75)/t27?,35?,40?,43?,48?,57-/m0/s1
InChIKeyXTKANLOTRFRKNB-WJVUTROXSA-N
MW1113.15 g/mol
LogP3.84
Rot. Bonds15

About 5-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidin-1-yl]-N-[3-hydroxy-2-methyl-6-[[(3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]pyrazine-2-carboxamide

5-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidin-1-yl]-N-[3-hydroxy-2-methyl-6-[[(3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]pyrazine-2-carboxamide (PubChem CID 136625924) has the molecular formula C57H60N8O16 and a molecular weight of 1113.15 g/mol. Its IUPAC name is 5-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidin-1-yl]-N-[3-hydroxy-2-methyl-6-[[(3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name5-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidin-1-yl]-N-[3-hydroxy-2-methyl-6-[[(3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]pyrazine-2-carboxamide
PubChem CID136625924
Molecular FormulaC57H60N8O16
Molecular Weight1113.15 g/mol
Exact Mass1112.41
IUPAC Name5-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidin-1-yl]-N-[3-hydroxy-2-methyl-6-[[(3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]pyrazine-2-carboxamide
SMILESCCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(OC2CCN(c3cnc(C(=O)NC4CC(OC5C[C@](O)(C(=O)CO)Cc6c(O)c7c(c(O)c65)C(=O)c5c(OC)cccc5C7=O)OC(C)C4O)cn3)CC2)cc1
InChIInChI=1S/C57H60N8O16/c1-6-58-56(76)54-63-62-53(33-18-32(26(2)3)37(67)20-38(33)68)65(54)28-10-12-29(13-11-28)80-30-14-16-64(17-15-30)42-24-59-36(23-60-42)55(75)61-35-19-43(79-27(4)48(35)70)81-40-22-57(77,41(69)25-66)21-34-45(40)52(74)47-46(50(34)72)49(71)31-8-7-9-39(78-5)44(31)51(47)73/h7-13,18,20,23-24,26-27,30,35,40,43,48,66-68,70,72,74,77H,6,14-17,19,21-22,25H2,1-5H3,(H,58,76)(H,61,75)/t27?,35?,40?,43?,48?,57-/m0/s1
InChIKeyXTKANLOTRFRKNB-WJVUTROXSA-N
XLogP3.84
TPSA347.67 Ų
H-Bond Donors9
H-Bond Acceptors22
Rotatable Bonds15
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001113.15
LogP ≤ 53.84
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 5-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidin-1-yl]-N-[3-hydroxy-2-methyl-6-[[(3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]pyrazine-2-carboxamide with MolForge

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Related Compounds

(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-4-[(4-methoxypiperidin-1-yl)amino]-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 68811706
N-[(2S,3R,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]acetamide
CID 23630405
tert-butyl N-[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]carbamate
CID 66657117
[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]sulfamic acid
CID 70405711
(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-6-methyl-4-[1-(2-methylpropoxy)ethylamino]oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 70539156
N-[(2S,3S,4S)-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]-4-oxohexanamide
CID 155711049
4-[[(3S,4R)-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]amino]-4-oxobutanoic acid
CID 155624542
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
[[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]amino] 2-hydroxypropanoate
CID 174587667
2,3-bis[[[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]amino]oxy]butanedioic acid
CID 174960668
2-azido-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]acetamide
CID 164841755
2-amino-N-[2-[[2-[[2-[[(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]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]acetamide
CID 10795266

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidin-1-yl]-N-[3-hydroxy-2-methyl-6-[[(3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]pyrazine-2-carboxamide?
The IUPAC name of 5-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidin-1-yl]-N-[3-hydroxy-2-methyl-6-[[(3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]pyrazine-2-carboxamide (CID 136625924) is 5-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidin-1-yl]-N-[3-hydroxy-2-methyl-6-[[(3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 5-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidin-1-yl]-N-[3-hydroxy-2-methyl-6-[[(3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]pyrazine-2-carboxamide?
The canonical SMILES for 5-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidin-1-yl]-N-[3-hydroxy-2-methyl-6-[[(3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]pyrazine-2-carboxamide is CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(OC2CCN(c3cnc(C(=O)NC4CC(OC5C[C@](O)(C(=O)CO)Cc6c(O)c7c(c(O)c65)C(=O)c5c(OC)cccc5C7=O)OC(C)C4O)cn3)CC2)cc1.
What is the InChIKey of 5-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidin-1-yl]-N-[3-hydroxy-2-methyl-6-[[(3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]pyrazine-2-carboxamide?
The InChIKey is XTKANLOTRFRKNB-WJVUTROXSA-N. The full InChI is InChI=1S/C57H60N8O16/c1-6-58-56(76)54-63-62-53(33-18-32(26(2)3)37(67)20-38(33)68)65(54)28-10-12-29(13-11-28)80-30-14-16-64(17-15-30)42-24-59-36(23-60-42)55(75)61-35-19-43(79-27(4)48(35)70)81-40-22-57(77,41(69)25-66)21-34-45(40)52(74)47-46(50(34)72)49(71)31-8-7-9-39(78-5)44(31)51(47)73/h7-13,18,20,23-24,26-27,30,35,40,43,48,66-68,70,72,74,77H,6,14-17,19,21-22,25H2,1-5H3,(H,58,76)(H,61,75)/t27?,35?,40?,43?,48?,57-/m0/s1.
What are the key properties of 5-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidin-1-yl]-N-[3-hydroxy-2-methyl-6-[[(3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]pyrazine-2-carboxamide?
5-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidin-1-yl]-N-[3-hydroxy-2-methyl-6-[[(3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]pyrazine-2-carboxamide has a molecular weight of 1113.15 g/mol, XLogP of 3.84, 15 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidin-1-yl]-N-[3-hydroxy-2-methyl-6-[[(3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 136625924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).