ethyl 3-(4-fluorophenyl)-2-[[3-[4-[2-[[3-hydroxy-2-methyl-6-[[(3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]ethylamino]phenyl]-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoate

C54H62FN5O15 — CID 10351111

About ethyl 3-(4-fluorophenyl)-2-[[3-[4-[2-[[3-hydroxy-2-methyl-6-[[(3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]ethylamino]phenyl]-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoate

ethyl 3-(4-fluorophenyl)-2-[[3-[4-[2-[[3-hydroxy-2-methyl-6-[[(3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]ethylamino]phenyl]-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoate (PubChem CID 10351111) has the molecular formula C54H62FN5O15 and a molecular weight of 1040.11 g/mol. Its IUPAC name is ethyl 3-(4-fluorophenyl)-2-[[3-[4-[2-[[3-hydroxy-2-methyl-6-[[(3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]ethylamino]phenyl]-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-(4-fluorophenyl)-2-[[3-[4-[2-[[3-hydroxy-2-methyl-6-[[(3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]ethylamino]phenyl]-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoate
• PubChem CID: 10351111
• Molecular Formula: C54H62FN5O15
• Molecular Weight: 1040.11 g/mol
• Exact Mass: 1039.42
• IUPAC Name: ethyl 3-(4-fluorophenyl)-2-[[3-[4-[2-[[3-hydroxy-2-methyl-6-[[(3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]ethylamino]phenyl]-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoate
• SMILES: CCOC(=O)C(Cc1ccc(F)cc1)NC(=O)C(Cc1ccc(NCCNC2CC(OC3C[C@](O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OC)cccc3C5=O)OC(C)C2O)cc1)NC(=O)C1CCCN1
• InChI: InChI=1S/C54H62FN5O15/c1-4-73-53(70)37(22-28-10-14-30(55)15-11-28)60-52(69)36(59-51(68)34-8-6-18-57-34)21-29-12-16-31(17-13-29)56-19-20-58-35-23-41(74-27(2)46(35)63)75-39-25-54(71,40(62)26-61)24-33-43(39)50(67)45-44(48(33)65)47(64)32-7-5-9-38(72-3)42(32)49(45)66/h5,7,9-17,27,34-37,39,41,46,56-58,61,63,65,67,71H,4,6,8,18-26H2,1-3H3,(H,59,68)(H,60,69)/t27?,34?,35?,36?,37?,39?,41?,46?,54-/m0/s1
• InChIKey: AGNRTRNQYRXDOY-OAQCLYDSSA-N
• XLogP: 1.95
• TPSA: 300.64 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1040.11
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

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 ethyl 3-(4-fluorophenyl)-2-[[3-[4-[2-[[3-hydroxy-2-methyl-6-[[(3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]ethylamino]phenyl]-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoate?

The IUPAC name of ethyl 3-(4-fluorophenyl)-2-[[3-[4-[2-[[3-hydroxy-2-methyl-6-[[(3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]ethylamino]phenyl]-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoate (CID 10351111) is ethyl 3-(4-fluorophenyl)-2-[[3-[4-[2-[[3-hydroxy-2-methyl-6-[[(3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]ethylamino]phenyl]-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoate.

What is the SMILES notation for ethyl 3-(4-fluorophenyl)-2-[[3-[4-[2-[[3-hydroxy-2-methyl-6-[[(3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]ethylamino]phenyl]-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoate?

The canonical SMILES for ethyl 3-(4-fluorophenyl)-2-[[3-[4-[2-[[3-hydroxy-2-methyl-6-[[(3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]ethylamino]phenyl]-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoate is CCOC(=O)C(Cc1ccc(F)cc1)NC(=O)C(Cc1ccc(NCCNC2CC(OC3C[C@](O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OC)cccc3C5=O)OC(C)C2O)cc1)NC(=O)C1CCCN1.

What is the InChIKey of ethyl 3-(4-fluorophenyl)-2-[[3-[4-[2-[[3-hydroxy-2-methyl-6-[[(3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]ethylamino]phenyl]-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoate?

The InChIKey is AGNRTRNQYRXDOY-OAQCLYDSSA-N. The full InChI is InChI=1S/C54H62FN5O15/c1-4-73-53(70)37(22-28-10-14-30(55)15-11-28)60-52(69)36(59-51(68)34-8-6-18-57-34)21-29-12-16-31(17-13-29)56-19-20-58-35-23-41(74-27(2)46(35)63)75-39-25-54(71,40(62)26-61)24-33-43(39)50(67)45-44(48(33)65)47(64)32-7-5-9-38(72-3)42(32)49(45)66/h5,7,9-17,27,34-37,39,41,46,56-58,61,63,65,67,71H,4,6,8,18-26H2,1-3H3,(H,59,68)(H,60,69)/t27?,34?,35?,36?,37?,39?,41?,46?,54-/m0/s1.

What are the key properties of ethyl 3-(4-fluorophenyl)-2-[[3-[4-[2-[[3-hydroxy-2-methyl-6-[[(3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]ethylamino]phenyl]-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoate?

ethyl 3-(4-fluorophenyl)-2-[[3-[4-[2-[[3-hydroxy-2-methyl-6-[[(3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]ethylamino]phenyl]-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoate has a molecular weight of 1040.11 g/mol, XLogP of 1.95, 20 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-(4-fluorophenyl)-2-[[3-[4-[2-[[3-hydroxy-2-methyl-6-[[(3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]ethylamino]phenyl]-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoate is sourced from PubChem (CID 10351111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).