1-[2-[2-[2-[2-[(5S)-7-amino-3,7-dioxo-5-[[(2S)-3-oxo-6-[[(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]hexan-2-yl]carbamoyl]heptoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidine-4-carboxylic acid

C59H81N5O22 — CID 157056240

About 1-[2-[2-[2-[2-[(5S)-7-amino-3,7-dioxo-5-[[(2S)-3-oxo-6-[[(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]hexan-2-yl]carbamoyl]heptoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidine-4-carboxylic acid

1-[2-[2-[2-[2-[(5S)-7-amino-3,7-dioxo-5-[[(2S)-3-oxo-6-[[(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]hexan-2-yl]carbamoyl]heptoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidine-4-carboxylic acid (PubChem CID 157056240) has the molecular formula C59H81N5O22 and a molecular weight of 1212.31 g/mol. Its IUPAC name is 1-[2-[2-[2-[2-[(5S)-7-amino-3,7-dioxo-5-[[(2S)-3-oxo-6-[[(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]hexan-2-yl]carbamoyl]heptoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[2-[2-[2-[(5S)-7-amino-3,7-dioxo-5-[[(2S)-3-oxo-6-[[(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]hexan-2-yl]carbamoyl]heptoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidine-4-carboxylic acid
• PubChem CID: 157056240
• Molecular Formula: C59H81N5O22
• Molecular Weight: 1212.31 g/mol
• Exact Mass: 1211.54
• IUPAC Name: 1-[2-[2-[2-[2-[(5S)-7-amino-3,7-dioxo-5-[[(2S)-3-oxo-6-[[(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]hexan-2-yl]carbamoyl]heptoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidine-4-carboxylic acid
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)NCCCC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)CC(=O)CCOCCOCCOCCOCCN1CCC(C(=O)O)CC1)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/C59H81N5O22/c1-32(62-54(72)35(28-43(60)67)27-36(65)12-18-79-21-23-81-25-26-82-24-22-80-19-16-63-14-10-34(11-15-63)56(73)74)40(66)8-6-13-61-58(75)59(76)30-38-46(52(71)48-47(50(38)69)49(68)37-7-5-9-41(77-3)45(37)51(48)70)42(31-59)85-44-29-39-53(33(2)84-44)86-55-57(78-4)83-20-17-64(39)55/h5,7,9,32-35,39,42,44,53,55,57,69,71,76H,6,8,10-31H2,1-4H3,(H2,60,67)(H,61,75)(H,62,72)(H,73,74)/t32-,33-,35-,39-,42-,44-,53+,55+,57-,59-/m0/s1
• InChIKey: MTYJWWGINAQZEC-FZJIMRMWSA-N
• XLogP: 0.82
• TPSA: 366.34 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 32
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1212.31
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	7
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': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-[2-[(5S)-7-amino-3,7-dioxo-5-[[(2S)-3-oxo-6-[[(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]hexan-2-yl]carbamoyl]heptoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[2-[2-[2-[2-[(5S)-7-amino-3,7-dioxo-5-[[(2S)-3-oxo-6-[[(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]hexan-2-yl]carbamoyl]heptoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidine-4-carboxylic acid (CID 157056240) is 1-[2-[2-[2-[2-[(5S)-7-amino-3,7-dioxo-5-[[(2S)-3-oxo-6-[[(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]hexan-2-yl]carbamoyl]heptoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[2-[2-[2-[2-[(5S)-7-amino-3,7-dioxo-5-[[(2S)-3-oxo-6-[[(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]hexan-2-yl]carbamoyl]heptoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[2-[2-[2-[2-[(5S)-7-amino-3,7-dioxo-5-[[(2S)-3-oxo-6-[[(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]hexan-2-yl]carbamoyl]heptoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidine-4-carboxylic acid is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)NCCCC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)CC(=O)CCOCCOCCOCCOCCN1CCC(C(=O)O)CC1)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 1-[2-[2-[2-[2-[(5S)-7-amino-3,7-dioxo-5-[[(2S)-3-oxo-6-[[(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]hexan-2-yl]carbamoyl]heptoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidine-4-carboxylic acid?

The InChIKey is MTYJWWGINAQZEC-FZJIMRMWSA-N. The full InChI is InChI=1S/C59H81N5O22/c1-32(62-54(72)35(28-43(60)67)27-36(65)12-18-79-21-23-81-25-26-82-24-22-80-19-16-63-14-10-34(11-15-63)56(73)74)40(66)8-6-13-61-58(75)59(76)30-38-46(52(71)48-47(50(38)69)49(68)37-7-5-9-41(77-3)45(37)51(48)70)42(31-59)85-44-29-39-53(33(2)84-44)86-55-57(78-4)83-20-17-64(39)55/h5,7,9,32-35,39,42,44,53,55,57,69,71,76H,6,8,10-31H2,1-4H3,(H2,60,67)(H,61,75)(H,62,72)(H,73,74)/t32-,33-,35-,39-,42-,44-,53+,55+,57-,59-/m0/s1.

What are the key properties of 1-[2-[2-[2-[2-[(5S)-7-amino-3,7-dioxo-5-[[(2S)-3-oxo-6-[[(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]hexan-2-yl]carbamoyl]heptoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidine-4-carboxylic acid?

1-[2-[2-[2-[2-[(5S)-7-amino-3,7-dioxo-5-[[(2S)-3-oxo-6-[[(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]hexan-2-yl]carbamoyl]heptoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidine-4-carboxylic acid has a molecular weight of 1212.31 g/mol, XLogP of 0.82, 32 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[2-[2-[(5S)-7-amino-3,7-dioxo-5-[[(2S)-3-oxo-6-[[(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]hexan-2-yl]carbamoyl]heptoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 157056240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).