ethyl-di(propan-2-yl)azanium;2-[1-[[4-[[(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]carbamoyl]cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetate

C49H65N3O16S — CID 11366621

IUPACethyl-di(propan-2-yl)azanium;2-[1-[[4-[[(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]carbamoyl]cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
SMILESCC[NH+](C(C)C)C(C)C.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)C2CCC(CN3C(=O)CC(SCC(=O)[O-])C3=O)CC2)[C@H](O)[C@H](C)O1
InChIInChI=1S/C41H46N2O16S.C8H19N/c1-17-34(49)22(42-39(54)19-8-6-18(7-9-19)14-43-27(46)11-25(40(43)55)60-16-28(47)48)10-29(58-17)59-24-13-41(56,26(45)15-44)12-21-31(24)38(53)33-32(36(21)51)35(50)20-4-3-5-23(57-2)30(20)37(33)52;1-6-9(7(2)3)8(4)5/h3-5,17-19,22,24-25,29,34,44,49,51,53,56H,6-16H2,1-2H3,(H,42,54)(H,47,48);7-8H,6H2,1-5H3/t17-,18?,19?,22-,24-,25?,29-,34+,41-;/m0./s1
InChIKeyMDWVAXLWGDIBHA-QYZWQTIZSA-N
MW984.13 g/mol
LogP0.28
Rot. Bonds15

About ethyl-di(propan-2-yl)azanium;2-[1-[[4-[[(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]carbamoyl]cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetate

ethyl-di(propan-2-yl)azanium;2-[1-[[4-[[(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]carbamoyl]cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetate (PubChem CID 11366621) has the molecular formula C49H65N3O16S and a molecular weight of 984.13 g/mol. Its IUPAC name is ethyl-di(propan-2-yl)azanium;2-[1-[[4-[[(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]carbamoyl]cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl-di(propan-2-yl)azanium;2-[1-[[4-[[(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]carbamoyl]cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
PubChem CID11366621
Molecular FormulaC49H65N3O16S
Molecular Weight984.13 g/mol
Exact Mass983.41
IUPAC Nameethyl-di(propan-2-yl)azanium;2-[1-[[4-[[(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]carbamoyl]cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
SMILESCC[NH+](C(C)C)C(C)C.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)C2CCC(CN3C(=O)CC(SCC(=O)[O-])C3=O)CC2)[C@H](O)[C@H](C)O1
InChIInChI=1S/C41H46N2O16S.C8H19N/c1-17-34(49)22(42-39(54)19-8-6-18(7-9-19)14-43-27(46)11-25(40(43)55)60-16-28(47)48)10-29(58-17)59-24-13-41(56,26(45)15-44)12-21-31(24)38(53)33-32(36(21)51)35(50)20-4-3-5-23(57-2)30(20)37(33)52;1-6-9(7(2)3)8(4)5/h3-5,17-19,22,24-25,29,34,44,49,51,53,56H,6-16H2,1-2H3,(H,42,54)(H,47,48);7-8H,6H2,1-5H3/t17-,18?,19?,22-,24-,25?,29-,34+,41-;/m0./s1
InChIKeyMDWVAXLWGDIBHA-QYZWQTIZSA-N
XLogP0.28
TPSA291.10 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500984.13
LogP ≤ 50.28
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

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 ethyl-di(propan-2-yl)azanium;2-[1-[[4-[[(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]carbamoyl]cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-[[4-[[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]carbamoyl]cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid
CID 59908616
(2R)-2-amino-3-[1-[[4-[[(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]carbamoyl]cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 122185225
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]-4-[(2-methylidene-5-oxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide
CID 59908615
1-[[[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]methyl]-3-(methylaminomethylsulfanyl)pyrrolidine-2,5-dione
CID 58730183
N-[6-[[(1S,3S)-3,12-dihydroxy-3-(2-hydroxyacetyl)-5,10-dimethoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-4-[(2-oxo-5-sulfanylidenepyrrol-1-yl)methyl]cyclohexane-1-carboxamide
CID 142114937
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
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
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
[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
N,3-dihydroxy-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-amine oxide
CID 87981936
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 ethyl-di(propan-2-yl)azanium;2-[1-[[4-[[(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]carbamoyl]cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetate?
The IUPAC name of ethyl-di(propan-2-yl)azanium;2-[1-[[4-[[(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]carbamoyl]cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetate (CID 11366621) is ethyl-di(propan-2-yl)azanium;2-[1-[[4-[[(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]carbamoyl]cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetate.
What is the SMILES notation for ethyl-di(propan-2-yl)azanium;2-[1-[[4-[[(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]carbamoyl]cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetate?
The canonical SMILES for ethyl-di(propan-2-yl)azanium;2-[1-[[4-[[(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]carbamoyl]cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetate is CC[NH+](C(C)C)C(C)C.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)C2CCC(CN3C(=O)CC(SCC(=O)[O-])C3=O)CC2)[C@H](O)[C@H](C)O1.
What is the InChIKey of ethyl-di(propan-2-yl)azanium;2-[1-[[4-[[(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]carbamoyl]cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetate?
The InChIKey is MDWVAXLWGDIBHA-QYZWQTIZSA-N. The full InChI is InChI=1S/C41H46N2O16S.C8H19N/c1-17-34(49)22(42-39(54)19-8-6-18(7-9-19)14-43-27(46)11-25(40(43)55)60-16-28(47)48)10-29(58-17)59-24-13-41(56,26(45)15-44)12-21-31(24)38(53)33-32(36(21)51)35(50)20-4-3-5-23(57-2)30(20)37(33)52;1-6-9(7(2)3)8(4)5/h3-5,17-19,22,24-25,29,34,44,49,51,53,56H,6-16H2,1-2H3,(H,42,54)(H,47,48);7-8H,6H2,1-5H3/t17-,18?,19?,22-,24-,25?,29-,34+,41-;/m0./s1.
What are the key properties of ethyl-di(propan-2-yl)azanium;2-[1-[[4-[[(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]carbamoyl]cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetate?
ethyl-di(propan-2-yl)azanium;2-[1-[[4-[[(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]carbamoyl]cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetate has a molecular weight of 984.13 g/mol, XLogP of 0.28, 15 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-di(propan-2-yl)azanium;2-[1-[[4-[[(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]carbamoyl]cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetate is sourced from PubChem (CID 11366621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).