N-[2-[(2S)-4,4-difluoro-2-[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide

C44H42F2N4O14 — CID 129088525

About N-[2-[(2S)-4,4-difluoro-2-[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide

N-[2-[(2S)-4,4-difluoro-2-[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide (PubChem CID 129088525) has the molecular formula C44H42F2N4O14 and a molecular weight of 888.83 g/mol. Its IUPAC name is N-[2-[(2S)-4,4-difluoro-2-[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(2S)-4,4-difluoro-2-[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
• PubChem CID: 129088525
• Molecular Formula: C44H42F2N4O14
• Molecular Weight: 888.83 g/mol
• Exact Mass: 888.27
• IUPAC Name: N-[2-[(2S)-4,4-difluoro-2-[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1CC(NC(=O)[C@@H]2CC(F)(F)CN2C(=O)CNC(=O)c2ccnc3ccccc23)C(O)C(C)O1
• InChI: InChI=1S/C44H42F2N4O14/c1-19-36(54)25(49-42(60)26-14-44(45,46)18-50(26)30(53)16-48-41(59)21-10-11-47-24-8-4-3-6-20(21)24)12-31(63-19)64-28-15-43(61,29(52)17-51)13-23-33(28)40(58)35-34(38(23)56)37(55)22-7-5-9-27(62-2)32(22)39(35)57/h3-11,19,25-26,28,31,36,51,54,56,58,61H,12-18H2,1-2H3,(H,48,59)(H,49,60)/t19?,25?,26-,28-,31?,36?,43-/m0/s1
• InChIKey: PCYJQFDAKHERTD-HTAMDHHBSA-N
• XLogP: 1.37
• TPSA: 271.45 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.83
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-4,4-difluoro-2-[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?

The IUPAC name of N-[2-[(2S)-4,4-difluoro-2-[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide (CID 129088525) is N-[2-[(2S)-4,4-difluoro-2-[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide.

What is the SMILES notation for N-[2-[(2S)-4,4-difluoro-2-[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?

The canonical SMILES for N-[2-[(2S)-4,4-difluoro-2-[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1CC(NC(=O)[C@@H]2CC(F)(F)CN2C(=O)CNC(=O)c2ccnc3ccccc23)C(O)C(C)O1.

What is the InChIKey of N-[2-[(2S)-4,4-difluoro-2-[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?

The InChIKey is PCYJQFDAKHERTD-HTAMDHHBSA-N. The full InChI is InChI=1S/C44H42F2N4O14/c1-19-36(54)25(49-42(60)26-14-44(45,46)18-50(26)30(53)16-48-41(59)21-10-11-47-24-8-4-3-6-20(21)24)12-31(63-19)64-28-15-43(61,29(52)17-51)13-23-33(28)40(58)35-34(38(23)56)37(55)22-7-5-9-27(62-2)32(22)39(35)57/h3-11,19,25-26,28,31,36,51,54,56,58,61H,12-18H2,1-2H3,(H,48,59)(H,49,60)/t19?,25?,26-,28-,31?,36?,43-/m0/s1.

What are the key properties of N-[2-[(2S)-4,4-difluoro-2-[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?

N-[2-[(2S)-4,4-difluoro-2-[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide has a molecular weight of 888.83 g/mol, XLogP of 1.37, 10 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2S)-4,4-difluoro-2-[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide is sourced from PubChem (CID 129088525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).