2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[[4-methyl-1-[[2-[[1-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-6-oxohexyl]carbamoyl]benzoic acid

C53H60F3N7O12 — CID 78110754

About 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[[4-methyl-1-[[2-[[1-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-6-oxohexyl]carbamoyl]benzoic acid

2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[[4-methyl-1-[[2-[[1-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-6-oxohexyl]carbamoyl]benzoic acid (PubChem CID 78110754) has the molecular formula C53H60F3N7O12 and a molecular weight of 1044.09 g/mol. Its IUPAC name is 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[[4-methyl-1-[[2-[[1-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-6-oxohexyl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[[4-methyl-1-[[2-[[1-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-6-oxohexyl]carbamoyl]benzoic acid
• PubChem CID: 78110754
• Molecular Formula: C53H60F3N7O12
• Molecular Weight: 1044.09 g/mol
• Exact Mass: 1043.43
• IUPAC Name: 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[[4-methyl-1-[[2-[[1-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-6-oxohexyl]carbamoyl]benzoic acid
• SMILES: CNC(=O)C(Cc1ccccc1)NC(=O)C(CCCCNC(=O)C(F)(F)F)NC(=O)CNC(=O)C(CC(C)C)NC(=O)CCCCCNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
• InChI: InChI=1S/C53H60F3N7O12/c1-30(2)24-40(49(70)60-29-45(67)61-39(14-9-11-23-59-52(74)53(54,55)56)50(71)63-41(48(69)57-3)25-31-12-6-4-7-13-31)62-44(66)15-8-5-10-22-58-47(68)32-16-19-35(38(26-32)51(72)73)46-36-20-17-33(64)27-42(36)75-43-28-34(65)18-21-37(43)46/h4,6-7,12-13,16-21,26-28,30,39-41,64H,5,8-11,14-15,22-25,29H2,1-3H3,(H,57,69)(H,58,68)(H,59,74)(H,60,70)(H,61,67)(H,62,66)(H,63,71)(H,72,73)
• InChIKey: PTHNKFRQFFBCNI-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 291.44 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 26
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1044.09
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[[4-methyl-1-[[2-[[1-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-6-oxohexyl]carbamoyl]benzoic acid?

The IUPAC name of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[[4-methyl-1-[[2-[[1-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-6-oxohexyl]carbamoyl]benzoic acid (CID 78110754) is 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[[4-methyl-1-[[2-[[1-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-6-oxohexyl]carbamoyl]benzoic acid.

What is the SMILES notation for 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[[4-methyl-1-[[2-[[1-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-6-oxohexyl]carbamoyl]benzoic acid?

The canonical SMILES for 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[[4-methyl-1-[[2-[[1-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-6-oxohexyl]carbamoyl]benzoic acid is CNC(=O)C(Cc1ccccc1)NC(=O)C(CCCCNC(=O)C(F)(F)F)NC(=O)CNC(=O)C(CC(C)C)NC(=O)CCCCCNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.

What is the InChIKey of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[[4-methyl-1-[[2-[[1-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-6-oxohexyl]carbamoyl]benzoic acid?

The InChIKey is PTHNKFRQFFBCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H60F3N7O12/c1-30(2)24-40(49(70)60-29-45(67)61-39(14-9-11-23-59-52(74)53(54,55)56)50(71)63-41(48(69)57-3)25-31-12-6-4-7-13-31)62-44(66)15-8-5-10-22-58-47(68)32-16-19-35(38(26-32)51(72)73)46-36-20-17-33(64)27-42(36)75-43-28-34(65)18-21-37(43)46/h4,6-7,12-13,16-21,26-28,30,39-41,64H,5,8-11,14-15,22-25,29H2,1-3H3,(H,57,69)(H,58,68)(H,59,74)(H,60,70)(H,61,67)(H,62,66)(H,63,71)(H,72,73).

What are the key properties of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[[4-methyl-1-[[2-[[1-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-6-oxohexyl]carbamoyl]benzoic acid?

2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[[4-methyl-1-[[2-[[1-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-6-oxohexyl]carbamoyl]benzoic acid has a molecular weight of 1044.09 g/mol, XLogP of 4.71, 26 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[[4-methyl-1-[[2-[[1-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-6-oxohexyl]carbamoyl]benzoic acid is sourced from PubChem (CID 78110754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).