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

C87H90F2N8O25 — CID 157146963

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

N-[(2R)-1-[(2S)-2-[[(2S,3S,4S,6S)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2,3-dimethyloxan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide;N-[2-[(2S)-4,4-difluoro-2-[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-3-propanoyl-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide (PubChem CID 157146963) has the molecular formula C87H90F2N8O25 and a molecular weight of 1685.70 g/mol. Its IUPAC name is N-[(2R)-1-[(2S)-2-[[(2S,3S,4S,6S)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2,3-dimethyloxan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide;N-[2-[(2S)-4,4-difluoro-2-[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-3-propanoyl-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-[(2R)-1-[(2S)-2-[[(2S,3S,4S,6S)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2,3-dimethyloxan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide;N-[2-[(2S)-4,4-difluoro-2-[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-3-propanoyl-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
• PubChem CID: 157146963
• Molecular Formula: C87H90F2N8O25
• Molecular Weight: 1685.70 g/mol
• Exact Mass: 1684.60
• IUPAC Name: N-[(2R)-1-[(2S)-2-[[(2S,3S,4S,6S)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2,3-dimethyloxan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide;N-[2-[(2S)-4,4-difluoro-2-[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-3-propanoyl-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
• SMILES: CCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](OC2CC(NC(=O)[C@@H]4CC(F)(F)CN4C(=O)CNC(=O)c4ccnc5ccccc45)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)NC(=O)c2ccncc2)[C@H](C)[C@H](C)O1
• InChI: InChI=1S/C45H44F2N4O13.C42H46N4O12/c1-4-30(52)44(61)15-24-34(41(58)36-35(39(24)56)38(55)23-9-7-11-28(62-3)33(23)40(36)57)29(17-44)64-32-14-26(37(54)20(2)63-32)50-43(60)27-16-45(46,47)19-51(27)31(53)18-49-42(59)22-12-13-48-25-10-6-5-8-21(22)25;1-19-21(3)57-30(16-26(19)45-40(53)27-9-7-15-46(27)41(54)20(2)44-39(52)23-11-13-43-14-12-23)58-29-18-42(55,22(4)47)17-25-32(29)38(51)34-33(36(25)49)35(48)24-8-6-10-28(56-5)31(24)37(34)50/h5-13,20,26-27,29,32,37,54,56,58,61H,4,14-19H2,1-3H3,(H,49,59)(H,50,60);6,8,10-14,19-21,26-27,29-30,49,51,55H,7,9,15-18H2,1-5H3,(H,44,52)(H,45,53)/t20?,26?,27-,29-,32?,37?,44-;19-,20-,21+,26+,27+,29+,30+,42+/m01/s1
• InChIKey: AKUVWYBDUZMTBT-AQEAHVGSSA-N
• XLogP: 5.46
• TPSA: 482.21 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 27
• Rotatable Bonds: 19
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1685.70
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	27

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-[(2R)-1-[(2S)-2-[[(2S,3S,4S,6S)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2,3-dimethyloxan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide;N-[2-[(2S)-4,4-difluoro-2-[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-3-propanoyl-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-[(2R)-1-[(2S)-2-[[(2S,3S,4S,6S)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2,3-dimethyloxan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide;N-[2-[(2S)-4,4-difluoro-2-[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-3-propanoyl-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide (CID 157146963) is N-[(2R)-1-[(2S)-2-[[(2S,3S,4S,6S)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2,3-dimethyloxan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide;N-[2-[(2S)-4,4-difluoro-2-[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-3-propanoyl-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-[(2R)-1-[(2S)-2-[[(2S,3S,4S,6S)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2,3-dimethyloxan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide;N-[2-[(2S)-4,4-difluoro-2-[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-3-propanoyl-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-[(2R)-1-[(2S)-2-[[(2S,3S,4S,6S)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2,3-dimethyloxan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide;N-[2-[(2S)-4,4-difluoro-2-[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-3-propanoyl-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide is CCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](OC2CC(NC(=O)[C@@H]4CC(F)(F)CN4C(=O)CNC(=O)c4ccnc5ccccc45)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)NC(=O)c2ccncc2)[C@H](C)[C@H](C)O1.

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

The InChIKey is AKUVWYBDUZMTBT-AQEAHVGSSA-N. The full InChI is InChI=1S/C45H44F2N4O13.C42H46N4O12/c1-4-30(52)44(61)15-24-34(41(58)36-35(39(24)56)38(55)23-9-7-11-28(62-3)33(23)40(36)57)29(17-44)64-32-14-26(37(54)20(2)63-32)50-43(60)27-16-45(46,47)19-51(27)31(53)18-49-42(59)22-12-13-48-25-10-6-5-8-21(22)25;1-19-21(3)57-30(16-26(19)45-40(53)27-9-7-15-46(27)41(54)20(2)44-39(52)23-11-13-43-14-12-23)58-29-18-42(55,22(4)47)17-25-32(29)38(51)34-33(36(25)49)35(48)24-8-6-10-28(56-5)31(24)37(34)50/h5-13,20,26-27,29,32,37,54,56,58,61H,4,14-19H2,1-3H3,(H,49,59)(H,50,60);6,8,10-14,19-21,26-27,29-30,49,51,55H,7,9,15-18H2,1-5H3,(H,44,52)(H,45,53)/t20?,26?,27-,29-,32?,37?,44-;19-,20-,21+,26+,27+,29+,30+,42+/m01/s1.

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

N-[(2R)-1-[(2S)-2-[[(2S,3S,4S,6S)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2,3-dimethyloxan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide;N-[2-[(2S)-4,4-difluoro-2-[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-3-propanoyl-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 1685.70 g/mol, XLogP of 5.46, 19 rotatable bonds, 11 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[(2S)-2-[[(2S,3S,4S,6S)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2,3-dimethyloxan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide;N-[2-[(2S)-4,4-difluoro-2-[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-3-propanoyl-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 157146963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).