1-[2-[2-[2-[2-[3-[[4-amino-1,4-dioxo-1-[[(2S)-1-oxo-1-[2-[[(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]ethylamino]propan-2-yl]amino]butan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidine-4-carboxylic acid

C57H79N7O22 — CID 130312410

About 1-[2-[2-[2-[2-[3-[[4-amino-1,4-dioxo-1-[[(2S)-1-oxo-1-[2-[[(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]ethylamino]propan-2-yl]amino]butan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidine-4-carboxylic acid

1-[2-[2-[2-[2-[3-[[4-amino-1,4-dioxo-1-[[(2S)-1-oxo-1-[2-[[(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]ethylamino]propan-2-yl]amino]butan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidine-4-carboxylic acid (PubChem CID 130312410) has the molecular formula C57H79N7O22 and a molecular weight of 1214.29 g/mol. Its IUPAC name is 1-[2-[2-[2-[2-[3-[[4-amino-1,4-dioxo-1-[[(2S)-1-oxo-1-[2-[[(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]ethylamino]propan-2-yl]amino]butan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[2-[2-[2-[3-[[4-amino-1,4-dioxo-1-[[(2S)-1-oxo-1-[2-[[(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]ethylamino]propan-2-yl]amino]butan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidine-4-carboxylic acid
• PubChem CID: 130312410
• Molecular Formula: C57H79N7O22
• Molecular Weight: 1214.29 g/mol
• Exact Mass: 1213.53
• IUPAC Name: 1-[2-[2-[2-[2-[3-[[4-amino-1,4-dioxo-1-[[(2S)-1-oxo-1-[2-[[(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]ethylamino]propan-2-yl]amino]butan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidine-4-carboxylic acid
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)NCCNC(=O)[C@H](C)NC(=O)C(CC(N)=O)NC(=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/C57H79N7O22/c1-30(61-52(72)35(26-39(58)65)62-40(66)10-17-79-20-22-81-24-25-82-23-21-80-18-15-63-13-8-32(9-14-63)54(73)74)51(71)59-11-12-60-56(75)57(76)28-34-43(49(70)45-44(47(34)68)46(67)33-6-5-7-37(77-3)42(33)48(45)69)38(29-57)85-41-27-36-50(31(2)84-41)86-53-55(78-4)83-19-16-64(36)53/h5-7,30-32,35-36,38,41,50,53,55,68,70,76H,8-29H2,1-4H3,(H2,58,65)(H,59,71)(H,60,75)(H,61,72)(H,62,66)(H,73,74)/t30-,31-,35?,36-,38-,41-,50+,53+,55-,57-/m0/s1
• InChIKey: MUQZCGPBPDCFHD-HSHUIUSYSA-N
• XLogP: -1.50
• TPSA: 390.40 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 23
• Rotatable Bonds: 30
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1214.29
LogP ≤ 5	-1.50
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': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-[2-[3-[[4-amino-1,4-dioxo-1-[[(2S)-1-oxo-1-[2-[[(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]ethylamino]propan-2-yl]amino]butan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[2-[2-[2-[2-[3-[[4-amino-1,4-dioxo-1-[[(2S)-1-oxo-1-[2-[[(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]ethylamino]propan-2-yl]amino]butan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidine-4-carboxylic acid (CID 130312410) is 1-[2-[2-[2-[2-[3-[[4-amino-1,4-dioxo-1-[[(2S)-1-oxo-1-[2-[[(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]ethylamino]propan-2-yl]amino]butan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[2-[2-[2-[2-[3-[[4-amino-1,4-dioxo-1-[[(2S)-1-oxo-1-[2-[[(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]ethylamino]propan-2-yl]amino]butan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[2-[2-[2-[2-[3-[[4-amino-1,4-dioxo-1-[[(2S)-1-oxo-1-[2-[[(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]ethylamino]propan-2-yl]amino]butan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidine-4-carboxylic acid is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)NCCNC(=O)[C@H](C)NC(=O)C(CC(N)=O)NC(=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-[3-[[4-amino-1,4-dioxo-1-[[(2S)-1-oxo-1-[2-[[(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]ethylamino]propan-2-yl]amino]butan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidine-4-carboxylic acid?

The InChIKey is MUQZCGPBPDCFHD-HSHUIUSYSA-N. The full InChI is InChI=1S/C57H79N7O22/c1-30(61-52(72)35(26-39(58)65)62-40(66)10-17-79-20-22-81-24-25-82-23-21-80-18-15-63-13-8-32(9-14-63)54(73)74)51(71)59-11-12-60-56(75)57(76)28-34-43(49(70)45-44(47(34)68)46(67)33-6-5-7-37(77-3)42(33)48(45)69)38(29-57)85-41-27-36-50(31(2)84-41)86-53-55(78-4)83-19-16-64(36)53/h5-7,30-32,35-36,38,41,50,53,55,68,70,76H,8-29H2,1-4H3,(H2,58,65)(H,59,71)(H,60,75)(H,61,72)(H,62,66)(H,73,74)/t30-,31-,35?,36-,38-,41-,50+,53+,55-,57-/m0/s1.

What are the key properties of 1-[2-[2-[2-[2-[3-[[4-amino-1,4-dioxo-1-[[(2S)-1-oxo-1-[2-[[(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]ethylamino]propan-2-yl]amino]butan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidine-4-carboxylic acid?

1-[2-[2-[2-[2-[3-[[4-amino-1,4-dioxo-1-[[(2S)-1-oxo-1-[2-[[(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]ethylamino]propan-2-yl]amino]butan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidine-4-carboxylic acid has a molecular weight of 1214.29 g/mol, XLogP of -1.50, 30 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[2-[2-[3-[[4-amino-1,4-dioxo-1-[[(2S)-1-oxo-1-[2-[[(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]ethylamino]propan-2-yl]amino]butan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 130312410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).