5-cyano-6-methylsulfonyl-N-[3-oxo-3-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[1-[(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]azetidin-3-yl]methylamino]propan-2-yl]amino]propan-2-yl]amino]propyl]pyridine-2-carboxamide

C52H60N8O18S — CID 171818240

About 5-cyano-6-methylsulfonyl-N-[3-oxo-3-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[1-[(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]azetidin-3-yl]methylamino]propan-2-yl]amino]propan-2-yl]amino]propyl]pyridine-2-carboxamide

5-cyano-6-methylsulfonyl-N-[3-oxo-3-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[1-[(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]azetidin-3-yl]methylamino]propan-2-yl]amino]propan-2-yl]amino]propyl]pyridine-2-carboxamide (PubChem CID 171818240) has the molecular formula C52H60N8O18S and a molecular weight of 1117.16 g/mol. Its IUPAC name is 5-cyano-6-methylsulfonyl-N-[3-oxo-3-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[1-[(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]azetidin-3-yl]methylamino]propan-2-yl]amino]propan-2-yl]amino]propyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-cyano-6-methylsulfonyl-N-[3-oxo-3-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[1-[(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]azetidin-3-yl]methylamino]propan-2-yl]amino]propan-2-yl]amino]propyl]pyridine-2-carboxamide
• PubChem CID: 171818240
• Molecular Formula: C52H60N8O18S
• Molecular Weight: 1117.16 g/mol
• Exact Mass: 1116.37
• IUPAC Name: 5-cyano-6-methylsulfonyl-N-[3-oxo-3-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[1-[(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]azetidin-3-yl]methylamino]propan-2-yl]amino]propan-2-yl]amino]propyl]pyridine-2-carboxamide
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)N1CC(CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCNC(=O)c2ccc(C#N)c(S(C)(=O)=O)n2)C1)C[C@@H]3O[C@H]1C[C@H]2[C@H](O[C@@H]3[C@@H](OC)OCCN32)[C@H](C)O1
• InChI: InChI=1S/C52H60N8O18S/c1-23(57-46(67)24(2)56-34(61)12-13-54-47(68)30-11-10-27(19-53)48(58-30)79(6,71)72)45(66)55-20-26-21-59(22-26)51(69)52(70)17-29-37(43(65)39-38(41(29)63)40(62)28-8-7-9-32(73-4)36(28)42(39)64)33(18-52)77-35-16-31-44(25(3)76-35)78-49-50(74-5)75-15-14-60(31)49/h7-11,23-26,31,33,35,44,49-50,63,65,70H,12-18,20-22H2,1-6H3,(H,54,68)(H,55,66)(H,56,61)(H,57,67)/t23-,24-,25-,31-,33-,35-,44+,49+,50-,52-/m0/s1
• InChIKey: SKXQNBMCBMBFNE-YJHQNEMVSA-N
• XLogP: -0.78
• TPSA: 360.98 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1117.16
LogP ≤ 5	-0.78
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-cyano-6-methylsulfonyl-N-[3-oxo-3-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[1-[(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]azetidin-3-yl]methylamino]propan-2-yl]amino]propan-2-yl]amino]propyl]pyridine-2-carboxamide?

The IUPAC name of 5-cyano-6-methylsulfonyl-N-[3-oxo-3-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[1-[(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]azetidin-3-yl]methylamino]propan-2-yl]amino]propan-2-yl]amino]propyl]pyridine-2-carboxamide (CID 171818240) is 5-cyano-6-methylsulfonyl-N-[3-oxo-3-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[1-[(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]azetidin-3-yl]methylamino]propan-2-yl]amino]propan-2-yl]amino]propyl]pyridine-2-carboxamide.

What is the SMILES notation for 5-cyano-6-methylsulfonyl-N-[3-oxo-3-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[1-[(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]azetidin-3-yl]methylamino]propan-2-yl]amino]propan-2-yl]amino]propyl]pyridine-2-carboxamide?

The canonical SMILES for 5-cyano-6-methylsulfonyl-N-[3-oxo-3-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[1-[(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]azetidin-3-yl]methylamino]propan-2-yl]amino]propan-2-yl]amino]propyl]pyridine-2-carboxamide is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)N1CC(CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCNC(=O)c2ccc(C#N)c(S(C)(=O)=O)n2)C1)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 5-cyano-6-methylsulfonyl-N-[3-oxo-3-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[1-[(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]azetidin-3-yl]methylamino]propan-2-yl]amino]propan-2-yl]amino]propyl]pyridine-2-carboxamide?

The InChIKey is SKXQNBMCBMBFNE-YJHQNEMVSA-N. The full InChI is InChI=1S/C52H60N8O18S/c1-23(57-46(67)24(2)56-34(61)12-13-54-47(68)30-11-10-27(19-53)48(58-30)79(6,71)72)45(66)55-20-26-21-59(22-26)51(69)52(70)17-29-37(43(65)39-38(41(29)63)40(62)28-8-7-9-32(73-4)36(28)42(39)64)33(18-52)77-35-16-31-44(25(3)76-35)78-49-50(74-5)75-15-14-60(31)49/h7-11,23-26,31,33,35,44,49-50,63,65,70H,12-18,20-22H2,1-6H3,(H,54,68)(H,55,66)(H,56,61)(H,57,67)/t23-,24-,25-,31-,33-,35-,44+,49+,50-,52-/m0/s1.

What are the key properties of 5-cyano-6-methylsulfonyl-N-[3-oxo-3-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[1-[(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]azetidin-3-yl]methylamino]propan-2-yl]amino]propan-2-yl]amino]propyl]pyridine-2-carboxamide?

5-cyano-6-methylsulfonyl-N-[3-oxo-3-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[1-[(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]azetidin-3-yl]methylamino]propan-2-yl]amino]propan-2-yl]amino]propyl]pyridine-2-carboxamide has a molecular weight of 1117.16 g/mol, XLogP of -0.78, 16 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyano-6-methylsulfonyl-N-[3-oxo-3-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[1-[(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]azetidin-3-yl]methylamino]propan-2-yl]amino]propan-2-yl]amino]propyl]pyridine-2-carboxamide is sourced from PubChem (CID 171818240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).