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

C57H72IN9O16 — CID 174345095

About 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

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 (PubChem CID 174345095) has the molecular formula C57H72IN9O16 and a molecular weight of 1266.15 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 174345095
• Molecular Formula: C57H72IN9O16
• Molecular Weight: 1266.15 g/mol
• Exact Mass: 1265.41
• IUPAC Name: 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
• SMILES: CCCCC(C)(I)c1nc(C(=O)NCCC(=O)NCC(=O)NCC(=O)NCCCNCCCNC(=O)[C@]2(O)Cc3c(O)c4c(c(O)c3[C@@H](O[C@H]3C[C@H]5[C@H](O[C@@H]6[C@@H](OC)OCCN65)[C@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)ccc1C#N
• InChI: InChI=1S/C57H72IN9O16/c1-6-7-16-56(3,58)51-31(27-59)13-14-34(66-51)52(75)62-21-15-38(68)64-29-40(70)65-28-39(69)61-19-9-17-60-18-10-20-63-55(76)57(77)25-33-43(49(74)45-44(47(33)72)46(71)32-11-8-12-36(78-4)42(32)48(45)73)37(26-57)82-41-24-35-50(30(2)81-41)83-53-54(79-5)80-23-22-67(35)53/h8,11-14,30,35,37,41,50,53-54,60,72,74,77H,6-7,9-10,15-26,28-29H2,1-5H3,(H,61,69)(H,62,75)(H,63,76)(H,64,68)(H,65,70)/t30-,35-,37-,41-,50+,53+,54-,56?,57-/m0/s1
• InChIKey: YPLICDJOQKKPCY-XZIAYSGKSA-N
• XLogP: 1.91
• TPSA: 347.66 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 25
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1266.15
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCCCC(C)(I)c1nc(C(=O)NCCC(=O)NCC(=O)NCC(=O)NCCCNCCCNC(=O)[C@]2(O)Cc3c(O)c4c(c(O)c3[C@@H](O[C@H]3C[C@H]5[C@H](O[C@@H]6[C@@H](OC)OCCN65)[C@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)ccc1C#N.

What is the InChIKey of 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?

The InChIKey is YPLICDJOQKKPCY-XZIAYSGKSA-N. The full InChI is InChI=1S/C57H72IN9O16/c1-6-7-16-56(3,58)51-31(27-59)13-14-34(66-51)52(75)62-21-15-38(68)64-29-40(70)65-28-39(69)61-19-9-17-60-18-10-20-63-55(76)57(77)25-33-43(49(74)45-44(47(33)72)46(71)32-11-8-12-36(78-4)42(32)48(45)73)37(26-57)82-41-24-35-50(30(2)81-41)83-53-54(79-5)80-23-22-67(35)53/h8,11-14,30,35,37,41,50,53-54,60,72,74,77H,6-7,9-10,15-26,28-29H2,1-5H3,(H,61,69)(H,62,75)(H,63,76)(H,64,68)(H,65,70)/t30-,35-,37-,41-,50+,53+,54-,56?,57-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 1266.15 g/mol, XLogP of 1.91, 25 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 174345095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).