1-[2-[2-[2-[2-[3-oxo-3-[2-[[2-[3-oxo-3-[2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R)-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]hydrazinyl]propyl]sulfanylacetyl]amino]ethylamino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidine-4-carboxylic acid

C54H74N6O20S — CID 130312468

About 1-[2-[2-[2-[2-[3-oxo-3-[2-[[2-[3-oxo-3-[2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R)-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]hydrazinyl]propyl]sulfanylacetyl]amino]ethylamino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidine-4-carboxylic acid

1-[2-[2-[2-[2-[3-oxo-3-[2-[[2-[3-oxo-3-[2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R)-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]hydrazinyl]propyl]sulfanylacetyl]amino]ethylamino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidine-4-carboxylic acid (PubChem CID 130312468) has the molecular formula C54H74N6O20S and a molecular weight of 1159.27 g/mol. Its IUPAC name is 1-[2-[2-[2-[2-[3-oxo-3-[2-[[2-[3-oxo-3-[2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R)-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]hydrazinyl]propyl]sulfanylacetyl]amino]ethylamino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[2-[2-[2-[3-oxo-3-[2-[[2-[3-oxo-3-[2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R)-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]hydrazinyl]propyl]sulfanylacetyl]amino]ethylamino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidine-4-carboxylic acid
• PubChem CID: 130312468
• Molecular Formula: C54H74N6O20S
• Molecular Weight: 1159.27 g/mol
• Exact Mass: 1158.47
• IUPAC Name: 1-[2-[2-[2-[2-[3-oxo-3-[2-[[2-[3-oxo-3-[2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R)-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]hydrazinyl]propyl]sulfanylacetyl]amino]ethylamino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidine-4-carboxylic acid
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)NNC(=O)CCSCC(=O)NCCNC(=O)CCOCCOCCOCCOCCN1CCC(C(=O)O)CC1)C[C@@H]3O[C@H]1C[C@H]2[C@H](O[C@@H]3COCCN32)[C@H](C)O1
• InChI: InChI=1S/C54H74N6O20S/c1-31-51-35(60-15-18-77-29-41(60)80-51)26-42(78-31)79-37-28-54(71,27-34-44(37)50(67)46-45(48(34)65)47(64)33-4-3-5-36(72-2)43(33)49(46)66)53(70)58-57-39(62)9-25-81-30-40(63)56-11-10-55-38(61)8-16-73-19-21-75-23-24-76-22-20-74-17-14-59-12-6-32(7-13-59)52(68)69/h3-5,31-32,35,37,41-42,51,65,67,71H,6-30H2,1-2H3,(H,55,61)(H,56,63)(H,57,62)(H,58,70)(H,68,69)/t31-,35-,37-,41+,42-,51+,54-/m0/s1
• InChIKey: IBIPBMIMKFRLJA-UFWYJISOSA-N
• XLogP: -0.07
• TPSA: 338.08 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 28
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1159.27
LogP ≤ 5	-0.07
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-[2-[3-oxo-3-[2-[[2-[3-oxo-3-[2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R)-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]hydrazinyl]propyl]sulfanylacetyl]amino]ethylamino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[2-[2-[2-[2-[3-oxo-3-[2-[[2-[3-oxo-3-[2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R)-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]hydrazinyl]propyl]sulfanylacetyl]amino]ethylamino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidine-4-carboxylic acid (CID 130312468) is 1-[2-[2-[2-[2-[3-oxo-3-[2-[[2-[3-oxo-3-[2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R)-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]hydrazinyl]propyl]sulfanylacetyl]amino]ethylamino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[2-[2-[2-[2-[3-oxo-3-[2-[[2-[3-oxo-3-[2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R)-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]hydrazinyl]propyl]sulfanylacetyl]amino]ethylamino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[2-[2-[2-[2-[3-oxo-3-[2-[[2-[3-oxo-3-[2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R)-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]hydrazinyl]propyl]sulfanylacetyl]amino]ethylamino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidine-4-carboxylic acid is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)NNC(=O)CCSCC(=O)NCCNC(=O)CCOCCOCCOCCOCCN1CCC(C(=O)O)CC1)C[C@@H]3O[C@H]1C[C@H]2[C@H](O[C@@H]3COCCN32)[C@H](C)O1.

What is the InChIKey of 1-[2-[2-[2-[2-[3-oxo-3-[2-[[2-[3-oxo-3-[2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R)-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]hydrazinyl]propyl]sulfanylacetyl]amino]ethylamino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidine-4-carboxylic acid?

The InChIKey is IBIPBMIMKFRLJA-UFWYJISOSA-N. The full InChI is InChI=1S/C54H74N6O20S/c1-31-51-35(60-15-18-77-29-41(60)80-51)26-42(78-31)79-37-28-54(71,27-34-44(37)50(67)46-45(48(34)65)47(64)33-4-3-5-36(72-2)43(33)49(46)66)53(70)58-57-39(62)9-25-81-30-40(63)56-11-10-55-38(61)8-16-73-19-21-75-23-24-76-22-20-74-17-14-59-12-6-32(7-13-59)52(68)69/h3-5,31-32,35,37,41-42,51,65,67,71H,6-30H2,1-2H3,(H,55,61)(H,56,63)(H,57,62)(H,58,70)(H,68,69)/t31-,35-,37-,41+,42-,51+,54-/m0/s1.

What are the key properties of 1-[2-[2-[2-[2-[3-oxo-3-[2-[[2-[3-oxo-3-[2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R)-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]hydrazinyl]propyl]sulfanylacetyl]amino]ethylamino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidine-4-carboxylic acid?

1-[2-[2-[2-[2-[3-oxo-3-[2-[[2-[3-oxo-3-[2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R)-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]hydrazinyl]propyl]sulfanylacetyl]amino]ethylamino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidine-4-carboxylic acid has a molecular weight of 1159.27 g/mol, XLogP of -0.07, 28 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[2-[2-[3-oxo-3-[2-[[2-[3-oxo-3-[2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R)-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]hydrazinyl]propyl]sulfanylacetyl]amino]ethylamino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 130312468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).