(2S,4S)-N-[2-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]ethyl]-2,5,12-trihydroxy-4-[[(2S,4R,6S,7S,9R,10S)-10-hydroxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-7-methoxy-N-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide

C46H54N6O17 — CID 171818123

IUPAC(2S,4S)-N-[2-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]ethyl]-2,5,12-trihydroxy-4-[[(2S,4R,6S,7S,9R,10S)-10-hydroxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-7-methoxy-N-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)N(C)CCNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCN1C(=O)C=CC1=O)C[C@@H]3O[C@H]1C[C@H]2[C@H](O[C@@H]3[C@@H](O)OCCN32)[C@H](C)O1
InChIInChI=1S/C46H54N6O17/c1-20(49-42(61)21(2)48-28(53)11-13-52-29(54)9-10-30(52)55)41(60)47-12-14-50(4)45(63)46(64)18-24-33(39(59)35-34(37(24)57)36(56)23-7-6-8-26(65-5)32(23)38(35)58)27(19-46)68-31-17-25-40(22(3)67-31)69-43-44(62)66-16-15-51(25)43/h6-10,20-22,25,27,31,40,43-44,57,59,62,64H,11-19H2,1-5H3,(H,47,60)(H,48,53)(H,49,61)/t20-,21-,22-,25-,27-,31-,40+,43+,44-,46-/m0/s1
InChIKeyLFWFXBGNVRHTGO-FUSBVLNTSA-N
MW962.96 g/mol
LogP-1.61
Rot. Bonds14

About (2S,4S)-N-[2-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]ethyl]-2,5,12-trihydroxy-4-[[(2S,4R,6S,7S,9R,10S)-10-hydroxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-7-methoxy-N-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide

(2S,4S)-N-[2-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]ethyl]-2,5,12-trihydroxy-4-[[(2S,4R,6S,7S,9R,10S)-10-hydroxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-7-methoxy-N-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide (PubChem CID 171818123) has the molecular formula C46H54N6O17 and a molecular weight of 962.96 g/mol. Its IUPAC name is (2S,4S)-N-[2-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]ethyl]-2,5,12-trihydroxy-4-[[(2S,4R,6S,7S,9R,10S)-10-hydroxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-7-methoxy-N-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-[2-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]ethyl]-2,5,12-trihydroxy-4-[[(2S,4R,6S,7S,9R,10S)-10-hydroxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-7-methoxy-N-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide
PubChem CID171818123
Molecular FormulaC46H54N6O17
Molecular Weight962.96 g/mol
Exact Mass962.35
IUPAC Name(2S,4S)-N-[2-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]ethyl]-2,5,12-trihydroxy-4-[[(2S,4R,6S,7S,9R,10S)-10-hydroxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-7-methoxy-N-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)N(C)CCNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCN1C(=O)C=CC1=O)C[C@@H]3O[C@H]1C[C@H]2[C@H](O[C@@H]3[C@@H](O)OCCN32)[C@H](C)O1
InChIInChI=1S/C46H54N6O17/c1-20(49-42(61)21(2)48-28(53)11-13-52-29(54)9-10-30(52)55)41(60)47-12-14-50(4)45(63)46(64)18-24-33(39(59)35-34(37(24)57)36(56)23-7-6-8-26(65-5)32(23)38(35)58)27(19-46)68-31-17-25-40(22(3)67-31)69-43-44(62)66-16-15-51(25)43/h6-10,20-22,25,27,31,40,43-44,57,59,62,64H,11-19H2,1-5H3,(H,47,60)(H,48,53)(H,49,61)/t20-,21-,22-,25-,27-,31-,40+,43+,44-,46-/m0/s1
InChIKeyLFWFXBGNVRHTGO-FUSBVLNTSA-N
XLogP-1.61
TPSA309.44 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500962.96
LogP ≤ 5-1.61
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 (2S,4S)-N-[2-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]ethyl]-2,5,12-trihydroxy-4-[[(2S,4R,6S,7S,9R,10S)-10-hydroxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-7-methoxy-N-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide with MolForge

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Related Compounds

9H-fluoren-9-yl N-methyl-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-[methyl-[(2S,4S)-2,5,12-trihydroxy-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]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]ethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 172594674
(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7-[[(2S,6S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-8,10-dihydro-7H-tetracene-5,12-dione
CID 163254103
(2S,4S)-N-[2-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]ethyl]-2,5,12-trihydroxy-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]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide
CID 176752520
2,5,12-trihydroxy-7-methoxy-4-[(10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl)oxy]-6,11-dioxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3,4-dihydro-1H-tetracene-2-carboxamide
CID 170725138
(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
[2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] N-methyl-N-[2-(methylamino)ethyl]carbamate
CID 149211430
[2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-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]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] N-methyl-N-[2-(methylamino)ethyl]carbamate
CID 118941067
(2S,4S)-N-[2-[[2-[[2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]ethyl]-2,5,12-trihydroxy-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]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide
CID 167048320
(7S,9S)-6,9,11-trihydroxy-4-methoxy-7-[[(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]-9-propanoyl-8,10-dihydro-7H-tetracene-5,12-dione
CID 58203589
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
(7S,9S)-6,9,11-trihydroxy-4-methoxy-7-[[(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]-9-(2-methylbutanoyl)-8,10-dihydro-7H-tetracene-5,12-dione
CID 130316640
(7S,9S)-6,9,11-trihydroxy-4-methoxy-7-[[(4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-9-(2-methylbutanoyl)-8,10-dihydro-7H-tetracene-5,12-dione
CID 134368797

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[2-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]ethyl]-2,5,12-trihydroxy-4-[[(2S,4R,6S,7S,9R,10S)-10-hydroxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-7-methoxy-N-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide?
The IUPAC name of (2S,4S)-N-[2-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]ethyl]-2,5,12-trihydroxy-4-[[(2S,4R,6S,7S,9R,10S)-10-hydroxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-7-methoxy-N-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide (CID 171818123) is (2S,4S)-N-[2-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]ethyl]-2,5,12-trihydroxy-4-[[(2S,4R,6S,7S,9R,10S)-10-hydroxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-7-methoxy-N-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-[2-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]ethyl]-2,5,12-trihydroxy-4-[[(2S,4R,6S,7S,9R,10S)-10-hydroxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-7-methoxy-N-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide?
The canonical SMILES for (2S,4S)-N-[2-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]ethyl]-2,5,12-trihydroxy-4-[[(2S,4R,6S,7S,9R,10S)-10-hydroxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-7-methoxy-N-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)N(C)CCNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCN1C(=O)C=CC1=O)C[C@@H]3O[C@H]1C[C@H]2[C@H](O[C@@H]3[C@@H](O)OCCN32)[C@H](C)O1.
What is the InChIKey of (2S,4S)-N-[2-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]ethyl]-2,5,12-trihydroxy-4-[[(2S,4R,6S,7S,9R,10S)-10-hydroxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-7-methoxy-N-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide?
The InChIKey is LFWFXBGNVRHTGO-FUSBVLNTSA-N. The full InChI is InChI=1S/C46H54N6O17/c1-20(49-42(61)21(2)48-28(53)11-13-52-29(54)9-10-30(52)55)41(60)47-12-14-50(4)45(63)46(64)18-24-33(39(59)35-34(37(24)57)36(56)23-7-6-8-26(65-5)32(23)38(35)58)27(19-46)68-31-17-25-40(22(3)67-31)69-43-44(62)66-16-15-51(25)43/h6-10,20-22,25,27,31,40,43-44,57,59,62,64H,11-19H2,1-5H3,(H,47,60)(H,48,53)(H,49,61)/t20-,21-,22-,25-,27-,31-,40+,43+,44-,46-/m0/s1.
What are the key properties of (2S,4S)-N-[2-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]ethyl]-2,5,12-trihydroxy-4-[[(2S,4R,6S,7S,9R,10S)-10-hydroxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-7-methoxy-N-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide?
(2S,4S)-N-[2-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]ethyl]-2,5,12-trihydroxy-4-[[(2S,4R,6S,7S,9R,10S)-10-hydroxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-7-methoxy-N-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide has a molecular weight of 962.96 g/mol, XLogP of -1.61, 14 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[2-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]ethyl]-2,5,12-trihydroxy-4-[[(2S,4R,6S,7S,9R,10S)-10-hydroxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-7-methoxy-N-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide is sourced from PubChem (CID 171818123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).