4-(3-hydroxy-6-oxoxanthen-9-yl)-3-[[5-[2-(methylamino)propanoylamino]-6-oxo-6-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-thiazolidin-3-yl]hexyl]carbamoyl]benzoic acid

C45H47N5O9S — CID 87564733

About 4-(3-hydroxy-6-oxoxanthen-9-yl)-3-[[5-[2-(methylamino)propanoylamino]-6-oxo-6-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-thiazolidin-3-yl]hexyl]carbamoyl]benzoic acid

4-(3-hydroxy-6-oxoxanthen-9-yl)-3-[[5-[2-(methylamino)propanoylamino]-6-oxo-6-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-thiazolidin-3-yl]hexyl]carbamoyl]benzoic acid (PubChem CID 87564733) has the molecular formula C45H47N5O9S and a molecular weight of 833.96 g/mol. Its IUPAC name is 4-(3-hydroxy-6-oxoxanthen-9-yl)-3-[[5-[2-(methylamino)propanoylamino]-6-oxo-6-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-thiazolidin-3-yl]hexyl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 4-(3-hydroxy-6-oxoxanthen-9-yl)-3-[[5-[2-(methylamino)propanoylamino]-6-oxo-6-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-thiazolidin-3-yl]hexyl]carbamoyl]benzoic acid
• PubChem CID: 87564733
• Molecular Formula: C45H47N5O9S
• Molecular Weight: 833.96 g/mol
• Exact Mass: 833.31
• IUPAC Name: 4-(3-hydroxy-6-oxoxanthen-9-yl)-3-[[5-[2-(methylamino)propanoylamino]-6-oxo-6-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-thiazolidin-3-yl]hexyl]carbamoyl]benzoic acid
• SMILES: CNC(C)C(=O)NC(CCCCNC(=O)c1cc(C(=O)O)ccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12)C(=O)N1CSCC1C(=O)NC1CCCc2ccccc21
• InChI: InChI=1S/C45H47N5O9S/c1-25(46-2)41(53)49-36(44(56)50-24-60-23-37(50)43(55)48-35-12-7-9-26-8-3-4-10-30(26)35)11-5-6-19-47-42(54)34-20-27(45(57)58)13-16-31(34)40-32-17-14-28(51)21-38(32)59-39-22-29(52)15-18-33(39)40/h3-4,8,10,13-18,20-22,25,35-37,46,51H,5-7,9,11-12,19,23-24H2,1-2H3,(H,47,54)(H,48,55)(H,49,53)(H,57,58)
• InChIKey: MFROWUSUSRMMQE-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 207.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	833.96
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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 4-(3-hydroxy-6-oxoxanthen-9-yl)-3-[[5-[2-(methylamino)propanoylamino]-6-oxo-6-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-thiazolidin-3-yl]hexyl]carbamoyl]benzoic acid?

The IUPAC name of 4-(3-hydroxy-6-oxoxanthen-9-yl)-3-[[5-[2-(methylamino)propanoylamino]-6-oxo-6-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-thiazolidin-3-yl]hexyl]carbamoyl]benzoic acid (CID 87564733) is 4-(3-hydroxy-6-oxoxanthen-9-yl)-3-[[5-[2-(methylamino)propanoylamino]-6-oxo-6-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-thiazolidin-3-yl]hexyl]carbamoyl]benzoic acid.

What is the SMILES notation for 4-(3-hydroxy-6-oxoxanthen-9-yl)-3-[[5-[2-(methylamino)propanoylamino]-6-oxo-6-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-thiazolidin-3-yl]hexyl]carbamoyl]benzoic acid?

The canonical SMILES for 4-(3-hydroxy-6-oxoxanthen-9-yl)-3-[[5-[2-(methylamino)propanoylamino]-6-oxo-6-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-thiazolidin-3-yl]hexyl]carbamoyl]benzoic acid is CNC(C)C(=O)NC(CCCCNC(=O)c1cc(C(=O)O)ccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12)C(=O)N1CSCC1C(=O)NC1CCCc2ccccc21.

What is the InChIKey of 4-(3-hydroxy-6-oxoxanthen-9-yl)-3-[[5-[2-(methylamino)propanoylamino]-6-oxo-6-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-thiazolidin-3-yl]hexyl]carbamoyl]benzoic acid?

The InChIKey is MFROWUSUSRMMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47N5O9S/c1-25(46-2)41(53)49-36(44(56)50-24-60-23-37(50)43(55)48-35-12-7-9-26-8-3-4-10-30(26)35)11-5-6-19-47-42(54)34-20-27(45(57)58)13-16-31(34)40-32-17-14-28(51)21-38(32)59-39-22-29(52)15-18-33(39)40/h3-4,8,10,13-18,20-22,25,35-37,46,51H,5-7,9,11-12,19,23-24H2,1-2H3,(H,47,54)(H,48,55)(H,49,53)(H,57,58).

What are the key properties of 4-(3-hydroxy-6-oxoxanthen-9-yl)-3-[[5-[2-(methylamino)propanoylamino]-6-oxo-6-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-thiazolidin-3-yl]hexyl]carbamoyl]benzoic acid?

4-(3-hydroxy-6-oxoxanthen-9-yl)-3-[[5-[2-(methylamino)propanoylamino]-6-oxo-6-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-thiazolidin-3-yl]hexyl]carbamoyl]benzoic acid has a molecular weight of 833.96 g/mol, XLogP of 5.06, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-hydroxy-6-oxoxanthen-9-yl)-3-[[5-[2-(methylamino)propanoylamino]-6-oxo-6-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-thiazolidin-3-yl]hexyl]carbamoyl]benzoic acid is sourced from PubChem (CID 87564733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).