5-cyano-6-methylsulfonyl-N-[3-oxo-3-[[2-oxo-2-[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]methoxy]ethylamino]ethyl]amino]propyl]pyridine-2-carboxamide

C53H67N9O18S — CID 172565778

About 5-cyano-6-methylsulfonyl-N-[3-oxo-3-[[2-oxo-2-[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]methoxy]ethylamino]ethyl]amino]propyl]pyridine-2-carboxamide

5-cyano-6-methylsulfonyl-N-[3-oxo-3-[[2-oxo-2-[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]methoxy]ethylamino]ethyl]amino]propyl]pyridine-2-carboxamide (PubChem CID 172565778) has the molecular formula C53H67N9O18S and a molecular weight of 1150.23 g/mol. Its IUPAC name is 5-cyano-6-methylsulfonyl-N-[3-oxo-3-[[2-oxo-2-[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]methoxy]ethylamino]ethyl]amino]propyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-cyano-6-methylsulfonyl-N-[3-oxo-3-[[2-oxo-2-[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]methoxy]ethylamino]ethyl]amino]propyl]pyridine-2-carboxamide
• PubChem CID: 172565778
• Molecular Formula: C53H67N9O18S
• Molecular Weight: 1150.23 g/mol
• Exact Mass: 1149.43
• IUPAC Name: 5-cyano-6-methylsulfonyl-N-[3-oxo-3-[[2-oxo-2-[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]methoxy]ethylamino]ethyl]amino]propyl]pyridine-2-carboxamide
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)NCCCNCCCNCOCCNC(=O)CNC(=O)CCNC(=O)c1ccc(C#N)c(S(C)(=O)=O)n1)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/C53H67N9O18S/c1-28-47-33(62-19-21-77-51(75-3)50(62)80-47)22-38(78-28)79-35-24-53(71,23-31-40(35)46(68)42-41(44(31)66)43(65)30-8-5-9-34(74-2)39(30)45(42)67)52(70)59-16-7-14-55-13-6-15-56-27-76-20-18-57-37(64)26-60-36(63)12-17-58-48(69)32-11-10-29(25-54)49(61-32)81(4,72)73/h5,8-11,28,33,35,38,47,50-51,55-56,66,68,71H,6-7,12-24,26-27H2,1-4H3,(H,57,64)(H,58,69)(H,59,70)(H,60,63)/t28-,33-,35-,38-,47+,50+,51-,53-/m0/s1
• InChIKey: HYSMTNOPHNGGSK-XCDXZZIASA-N
• XLogP: -1.08
• TPSA: 373.96 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 23
• Rotatable Bonds: 25
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1150.23
LogP ≤ 5	-1.08
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[[2-oxo-2-[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]methoxy]ethylamino]ethyl]amino]propyl]pyridine-2-carboxamide?

The IUPAC name of 5-cyano-6-methylsulfonyl-N-[3-oxo-3-[[2-oxo-2-[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]methoxy]ethylamino]ethyl]amino]propyl]pyridine-2-carboxamide (CID 172565778) is 5-cyano-6-methylsulfonyl-N-[3-oxo-3-[[2-oxo-2-[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]methoxy]ethylamino]ethyl]amino]propyl]pyridine-2-carboxamide.

What is the SMILES notation for 5-cyano-6-methylsulfonyl-N-[3-oxo-3-[[2-oxo-2-[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]methoxy]ethylamino]ethyl]amino]propyl]pyridine-2-carboxamide?

The canonical SMILES for 5-cyano-6-methylsulfonyl-N-[3-oxo-3-[[2-oxo-2-[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]methoxy]ethylamino]ethyl]amino]propyl]pyridine-2-carboxamide is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)NCCCNCCCNCOCCNC(=O)CNC(=O)CCNC(=O)c1ccc(C#N)c(S(C)(=O)=O)n1)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-[[2-oxo-2-[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]methoxy]ethylamino]ethyl]amino]propyl]pyridine-2-carboxamide?

The InChIKey is HYSMTNOPHNGGSK-XCDXZZIASA-N. The full InChI is InChI=1S/C53H67N9O18S/c1-28-47-33(62-19-21-77-51(75-3)50(62)80-47)22-38(78-28)79-35-24-53(71,23-31-40(35)46(68)42-41(44(31)66)43(65)30-8-5-9-34(74-2)39(30)45(42)67)52(70)59-16-7-14-55-13-6-15-56-27-76-20-18-57-37(64)26-60-36(63)12-17-58-48(69)32-11-10-29(25-54)49(61-32)81(4,72)73/h5,8-11,28,33,35,38,47,50-51,55-56,66,68,71H,6-7,12-24,26-27H2,1-4H3,(H,57,64)(H,58,69)(H,59,70)(H,60,63)/t28-,33-,35-,38-,47+,50+,51-,53-/m0/s1.

What are the key properties of 5-cyano-6-methylsulfonyl-N-[3-oxo-3-[[2-oxo-2-[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]methoxy]ethylamino]ethyl]amino]propyl]pyridine-2-carboxamide?

5-cyano-6-methylsulfonyl-N-[3-oxo-3-[[2-oxo-2-[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]methoxy]ethylamino]ethyl]amino]propyl]pyridine-2-carboxamide has a molecular weight of 1150.23 g/mol, XLogP of -1.08, 25 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyano-6-methylsulfonyl-N-[3-oxo-3-[[2-oxo-2-[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]methoxy]ethylamino]ethyl]amino]propyl]pyridine-2-carboxamide is sourced from PubChem (CID 172565778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).