(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

C46H55N7O18 — CID 167048320

IUPAC(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
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)NCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CCN1C(=O)CCC1=O)C[C@@H]3O[C@H]1C[C@H]2[C@H](O[C@@H]3[C@@H](OC)OCCN32)[C@H](C)O1
InChIInChI=1S/C46H55N7O18/c1-21-42-24(52-13-14-68-44(67-3)43(52)71-42)15-33(69-21)70-26-17-46(65,16-23-35(26)41(63)37-36(39(23)61)38(60)22-5-4-6-25(66-2)34(22)40(37)62)45(64)48-11-10-47-28(55)18-50-30(57)20-51-29(56)19-49-27(54)9-12-53-31(58)7-8-32(53)59/h4-6,21,24,26,33,42-44,61,63,65H,7-20H2,1-3H3,(H,47,55)(H,48,64)(H,49,54)(H,50,57)(H,51,56)/t21-,24-,26-,33-,42+,43+,44-,46-/m0/s1
InChIKeyNUVZLGYCEAJTSQ-SLEKZCOWSA-N
MW993.98 g/mol
LogP-2.73
Rot. Bonds17

About (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

(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 (PubChem CID 167048320) has the molecular formula C46H55N7O18 and a molecular weight of 993.98 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167048320
Molecular FormulaC46H55N7O18
Molecular Weight993.98 g/mol
Exact Mass993.36
IUPAC Name(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
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)NCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CCN1C(=O)CCC1=O)C[C@@H]3O[C@H]1C[C@H]2[C@H](O[C@@H]3[C@@H](OC)OCCN32)[C@H](C)O1
InChIInChI=1S/C46H55N7O18/c1-21-42-24(52-13-14-68-44(67-3)43(52)71-42)15-33(69-21)70-26-17-46(65,16-23-35(26)41(63)37-36(39(23)61)38(60)22-5-4-6-25(66-2)34(22)40(37)62)45(64)48-11-10-47-28(55)18-50-30(57)20-51-29(56)19-49-27(54)9-12-53-31(58)7-8-32(53)59/h4-6,21,24,26,33,42-44,61,63,65H,7-20H2,1-3H3,(H,47,55)(H,48,64)(H,49,54)(H,50,57)(H,51,56)/t21-,24-,26-,33-,42+,43+,44-,46-/m0/s1
InChIKeyNUVZLGYCEAJTSQ-SLEKZCOWSA-N
XLogP-2.73
TPSA336.33 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500993.98
LogP ≤ 5-2.73
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(2S,4S)-N-(2-aminocyclopropyl)-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 171538618
(2S,4S)-N-(3-aminocyclobutyl)-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 171538641
(2S,4S)-N-(2-aminocyclobutyl)-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 171538537
CID 163611601
CID 163611601
5-cyano-6-(2-iodohexan-2-yl)-N-[3-oxo-3-[[2-oxo-2-[[2-oxo-2-[3-[3-[[(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]propylamino]propylamino]ethyl]amino]ethyl]amino]propyl]pyridine-2-carboxamide
CID 174345095
N-[2-[2-[3-oxo-3-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[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-tetracene-2-carbonyl]amino]ethylamino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]propoxy]ethoxy]ethyl]-2,15-dithia-5,12-diazatetracyclo[14.6.1.04,13.06,11]tricosa-4,6(11),7,9,12-pentaene-8-carboxamide
CID 166876264
(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-[[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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)NCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CCN1C(=O)CCC1=O)C[C@@H]3O[C@H]1C[C@H]2[C@H](O[C@@H]3[C@@H](OC)OCCN32)[C@H](C)O1.
What is the InChIKey of (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?
The InChIKey is NUVZLGYCEAJTSQ-SLEKZCOWSA-N. The full InChI is InChI=1S/C46H55N7O18/c1-21-42-24(52-13-14-68-44(67-3)43(52)71-42)15-33(69-21)70-26-17-46(65,16-23-35(26)41(63)37-36(39(23)61)38(60)22-5-4-6-25(66-2)34(22)40(37)62)45(64)48-11-10-47-28(55)18-50-30(57)20-51-29(56)19-49-27(54)9-12-53-31(58)7-8-32(53)59/h4-6,21,24,26,33,42-44,61,63,65H,7-20H2,1-3H3,(H,47,55)(H,48,64)(H,49,54)(H,50,57)(H,51,56)/t21-,24-,26-,33-,42+,43+,44-,46-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 993.98 g/mol, XLogP of -2.73, 17 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167048320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).