5-[2-[3-[3-[2-[2-[3-[[5-[(2E)-2-[1-[(2S,4R)-4-[(2R,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]hydrazinyl]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propyl-[3-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid

C90H113N23O27 — CID 118297812

About 5-[2-[3-[3-[2-[2-[3-[[5-[(2E)-2-[1-[(2S,4R)-4-[(2R,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]hydrazinyl]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propyl-[3-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid

5-[2-[3-[3-[2-[2-[3-[[5-[(2E)-2-[1-[(2S,4R)-4-[(2R,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]hydrazinyl]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propyl-[3-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid (PubChem CID 118297812) has the molecular formula C90H113N23O27 and a molecular weight of 1949.03 g/mol. Its IUPAC name is 5-[2-[3-[3-[2-[2-[3-[[5-[(2E)-2-[1-[(2S,4R)-4-[(2R,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]hydrazinyl]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propyl-[3-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[2-[3-[3-[2-[2-[3-[[5-[(2E)-2-[1-[(2S,4R)-4-[(2R,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]hydrazinyl]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propyl-[3-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid
• PubChem CID: 118297812
• Molecular Formula: C90H113N23O27
• Molecular Weight: 1949.03 g/mol
• Exact Mass: 1947.82
• IUPAC Name: 5-[2-[3-[3-[2-[2-[3-[[5-[(2E)-2-[1-[(2S,4R)-4-[(2R,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]hydrazinyl]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propyl-[3-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)CCCC(=O)NCCCOCCOCCOCCCN(CCC(=O)NCCNC(=O)CCC(NC(=O)c1ccc(NCc2cnc4c(=O)[nH]c(N)nc4n2)cc1)C(=O)O)CCC(=O)NCCNC(=O)CCC(NC(=O)c1ccc(NCc2cnc4c(=O)[nH]c(N)nc4n2)cc1)C(=O)O)C[C@H]3O[C@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1
• InChI: InChI=1S/C90H113N23O27/c1-47-75(121)56(91)39-68(139-47)140-60-41-90(134,40-55-70(60)79(125)72-71(77(55)123)76(122)54-7-3-8-59(135-2)69(54)78(72)124)61(46-114)111-112-67(120)10-4-9-62(115)94-25-5-33-136-35-37-138-38-36-137-34-6-30-113(31-23-65(118)97-28-26-95-63(116)21-19-57(86(130)131)105-82(126)48-11-15-50(16-12-48)99-42-52-44-101-73-80(103-52)107-88(92)109-84(73)128)32-24-66(119)98-29-27-96-64(117)22-20-58(87(132)133)106-83(127)49-13-17-51(18-14-49)100-43-53-45-102-74-81(104-53)108-89(93)110-85(74)129/h3,7-8,11-18,44-45,47,56-58,60,68,75,99-100,114,121,123,125,134H,4-6,9-10,19-43,46,91H2,1-2H3,(H,94,115)(H,95,116)(H,96,117)(H,97,118)(H,98,119)(H,105,126)(H,106,127)(H,112,120)(H,130,131)(H,132,133)(H3,92,103,107,109,128)(H3,93,104,108,110,129)/b111-61+/t47-,56-,57?,58?,60-,68+,75+,90+/m1/s1
• InChIKey: YSKFLHUNMFCUQV-BLVCMKHLSA-N
• XLogP: -1.66
• TPSA: 758.85 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 38
• Rotatable Bonds: 54
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1949.03
LogP ≤ 5	-1.66
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	38

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[3-[2-[2-[3-[[5-[(2E)-2-[1-[(2S,4R)-4-[(2R,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]hydrazinyl]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propyl-[3-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-[2-[3-[3-[2-[2-[3-[[5-[(2E)-2-[1-[(2S,4R)-4-[(2R,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]hydrazinyl]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propyl-[3-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid (CID 118297812) is 5-[2-[3-[3-[2-[2-[3-[[5-[(2E)-2-[1-[(2S,4R)-4-[(2R,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]hydrazinyl]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propyl-[3-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[2-[3-[3-[2-[2-[3-[[5-[(2E)-2-[1-[(2S,4R)-4-[(2R,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]hydrazinyl]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propyl-[3-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-[2-[3-[3-[2-[2-[3-[[5-[(2E)-2-[1-[(2S,4R)-4-[(2R,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]hydrazinyl]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propyl-[3-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)CCCC(=O)NCCCOCCOCCOCCCN(CCC(=O)NCCNC(=O)CCC(NC(=O)c1ccc(NCc2cnc4c(=O)[nH]c(N)nc4n2)cc1)C(=O)O)CCC(=O)NCCNC(=O)CCC(NC(=O)c1ccc(NCc2cnc4c(=O)[nH]c(N)nc4n2)cc1)C(=O)O)C[C@H]3O[C@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1.

What is the InChIKey of 5-[2-[3-[3-[2-[2-[3-[[5-[(2E)-2-[1-[(2S,4R)-4-[(2R,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]hydrazinyl]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propyl-[3-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid?

The InChIKey is YSKFLHUNMFCUQV-BLVCMKHLSA-N. The full InChI is InChI=1S/C90H113N23O27/c1-47-75(121)56(91)39-68(139-47)140-60-41-90(134,40-55-70(60)79(125)72-71(77(55)123)76(122)54-7-3-8-59(135-2)69(54)78(72)124)61(46-114)111-112-67(120)10-4-9-62(115)94-25-5-33-136-35-37-138-38-36-137-34-6-30-113(31-23-65(118)97-28-26-95-63(116)21-19-57(86(130)131)105-82(126)48-11-15-50(16-12-48)99-42-52-44-101-73-80(103-52)107-88(92)109-84(73)128)32-24-66(119)98-29-27-96-64(117)22-20-58(87(132)133)106-83(127)49-13-17-51(18-14-49)100-43-53-45-102-74-81(104-53)108-89(93)110-85(74)129/h3,7-8,11-18,44-45,47,56-58,60,68,75,99-100,114,121,123,125,134H,4-6,9-10,19-43,46,91H2,1-2H3,(H,94,115)(H,95,116)(H,96,117)(H,97,118)(H,98,119)(H,105,126)(H,106,127)(H,112,120)(H,130,131)(H,132,133)(H3,92,103,107,109,128)(H3,93,104,108,110,129)/b111-61+/t47-,56-,57?,58?,60-,68+,75+,90+/m1/s1.

What are the key properties of 5-[2-[3-[3-[2-[2-[3-[[5-[(2E)-2-[1-[(2S,4R)-4-[(2R,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]hydrazinyl]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propyl-[3-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid?

5-[2-[3-[3-[2-[2-[3-[[5-[(2E)-2-[1-[(2S,4R)-4-[(2R,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]hydrazinyl]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propyl-[3-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid has a molecular weight of 1949.03 g/mol, XLogP of -1.66, 54 rotatable bonds, 22 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3-[3-[2-[2-[3-[[5-[(2E)-2-[1-[(2S,4R)-4-[(2R,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]hydrazinyl]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propyl-[3-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 118297812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).