(2-methylpropan-2-yl)oxycarbonyl (2S)-2-amino-6-[[2-[1-[2-oxo-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-tetracen-2-yl]ethoxy]cyclohexyl]oxyacetyl]amino]hexanoate

C51H67N3O19 — CID 87576027

About (2-methylpropan-2-yl)oxycarbonyl (2S)-2-amino-6-[[2-[1-[2-oxo-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-tetracen-2-yl]ethoxy]cyclohexyl]oxyacetyl]amino]hexanoate

(2-methylpropan-2-yl)oxycarbonyl (2S)-2-amino-6-[[2-[1-[2-oxo-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-tetracen-2-yl]ethoxy]cyclohexyl]oxyacetyl]amino]hexanoate (PubChem CID 87576027) has the molecular formula C51H67N3O19 and a molecular weight of 1026.10 g/mol. Its IUPAC name is (2-methylpropan-2-yl)oxycarbonyl (2S)-2-amino-6-[[2-[1-[2-oxo-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-tetracen-2-yl]ethoxy]cyclohexyl]oxyacetyl]amino]hexanoate.

Molecular Properties

• Compound Name: (2-methylpropan-2-yl)oxycarbonyl (2S)-2-amino-6-[[2-[1-[2-oxo-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-tetracen-2-yl]ethoxy]cyclohexyl]oxyacetyl]amino]hexanoate
• PubChem CID: 87576027
• Molecular Formula: C51H67N3O19
• Molecular Weight: 1026.10 g/mol
• Exact Mass: 1025.44
• IUPAC Name: (2-methylpropan-2-yl)oxycarbonyl (2S)-2-amino-6-[[2-[1-[2-oxo-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-tetracen-2-yl]ethoxy]cyclohexyl]oxyacetyl]amino]hexanoate
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC1(OCC(=O)NCCCC[C@H](N)C(=O)OC(=O)OC(C)(C)C)CCCCC1)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/C51H67N3O19/c1-26-44-30(54-19-20-66-47(65-6)45(54)71-44)21-35(69-26)70-32-23-50(63,22-28-37(32)43(60)39-38(41(28)58)40(57)27-13-12-15-31(64-5)36(27)42(39)59)33(55)24-67-51(16-9-7-10-17-51)68-25-34(56)53-18-11-8-14-29(52)46(61)72-48(62)73-49(2,3)4/h12-13,15,26,29-30,32,35,44-45,47,58,60,63H,7-11,14,16-25,52H2,1-6H3,(H,53,56)/t26-,29-,30-,32-,35-,44+,45+,47-,50-/m0/s1
• InChIKey: KMOMWYDEUQHSDF-HOAKJSTRSA-N
• XLogP: 3.50
• TPSA: 296.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1026.10
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-methylpropan-2-yl)oxycarbonyl (2S)-2-amino-6-[[2-[1-[2-oxo-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-tetracen-2-yl]ethoxy]cyclohexyl]oxyacetyl]amino]hexanoate?

The IUPAC name of (2-methylpropan-2-yl)oxycarbonyl (2S)-2-amino-6-[[2-[1-[2-oxo-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-tetracen-2-yl]ethoxy]cyclohexyl]oxyacetyl]amino]hexanoate (CID 87576027) is (2-methylpropan-2-yl)oxycarbonyl (2S)-2-amino-6-[[2-[1-[2-oxo-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-tetracen-2-yl]ethoxy]cyclohexyl]oxyacetyl]amino]hexanoate.

What is the SMILES notation for (2-methylpropan-2-yl)oxycarbonyl (2S)-2-amino-6-[[2-[1-[2-oxo-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-tetracen-2-yl]ethoxy]cyclohexyl]oxyacetyl]amino]hexanoate?

The canonical SMILES for (2-methylpropan-2-yl)oxycarbonyl (2S)-2-amino-6-[[2-[1-[2-oxo-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-tetracen-2-yl]ethoxy]cyclohexyl]oxyacetyl]amino]hexanoate is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC1(OCC(=O)NCCCC[C@H](N)C(=O)OC(=O)OC(C)(C)C)CCCCC1)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 (2-methylpropan-2-yl)oxycarbonyl (2S)-2-amino-6-[[2-[1-[2-oxo-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-tetracen-2-yl]ethoxy]cyclohexyl]oxyacetyl]amino]hexanoate?

The InChIKey is KMOMWYDEUQHSDF-HOAKJSTRSA-N. The full InChI is InChI=1S/C51H67N3O19/c1-26-44-30(54-19-20-66-47(65-6)45(54)71-44)21-35(69-26)70-32-23-50(63,22-28-37(32)43(60)39-38(41(28)58)40(57)27-13-12-15-31(64-5)36(27)42(39)59)33(55)24-67-51(16-9-7-10-17-51)68-25-34(56)53-18-11-8-14-29(52)46(61)72-48(62)73-49(2,3)4/h12-13,15,26,29-30,32,35,44-45,47,58,60,63H,7-11,14,16-25,52H2,1-6H3,(H,53,56)/t26-,29-,30-,32-,35-,44+,45+,47-,50-/m0/s1.

What are the key properties of (2-methylpropan-2-yl)oxycarbonyl (2S)-2-amino-6-[[2-[1-[2-oxo-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-tetracen-2-yl]ethoxy]cyclohexyl]oxyacetyl]amino]hexanoate?

(2-methylpropan-2-yl)oxycarbonyl (2S)-2-amino-6-[[2-[1-[2-oxo-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-tetracen-2-yl]ethoxy]cyclohexyl]oxyacetyl]amino]hexanoate has a molecular weight of 1026.10 g/mol, XLogP of 3.50, 17 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methylpropan-2-yl)oxycarbonyl (2S)-2-amino-6-[[2-[1-[2-oxo-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-tetracen-2-yl]ethoxy]cyclohexyl]oxyacetyl]amino]hexanoate is sourced from PubChem (CID 87576027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).