2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[(5S)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-6-[(4R)-4-(1,2,3,4-tetrahydronaphthalen-1-ylmethylidenecarbamoyl)-1,3-thiazolidin-3-yl]hexyl]carbamoyl]benzoic acid

C46H47N5O9S — CID 143180877

About 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[(5S)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-6-[(4R)-4-(1,2,3,4-tetrahydronaphthalen-1-ylmethylidenecarbamoyl)-1,3-thiazolidin-3-yl]hexyl]carbamoyl]benzoic acid

2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[(5S)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-6-[(4R)-4-(1,2,3,4-tetrahydronaphthalen-1-ylmethylidenecarbamoyl)-1,3-thiazolidin-3-yl]hexyl]carbamoyl]benzoic acid (PubChem CID 143180877) has the molecular formula C46H47N5O9S and a molecular weight of 845.98 g/mol. Its IUPAC name is 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[(5S)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-6-[(4R)-4-(1,2,3,4-tetrahydronaphthalen-1-ylmethylidenecarbamoyl)-1,3-thiazolidin-3-yl]hexyl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[(5S)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-6-[(4R)-4-(1,2,3,4-tetrahydronaphthalen-1-ylmethylidenecarbamoyl)-1,3-thiazolidin-3-yl]hexyl]carbamoyl]benzoic acid
• PubChem CID: 143180877
• Molecular Formula: C46H47N5O9S
• Molecular Weight: 845.98 g/mol
• Exact Mass: 845.31
• IUPAC Name: 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[(5S)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-6-[(4R)-4-(1,2,3,4-tetrahydronaphthalen-1-ylmethylidenecarbamoyl)-1,3-thiazolidin-3-yl]hexyl]carbamoyl]benzoic acid
• SMILES: CN[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)N1CSC[C@H]1C(=O)/N=C/C1CCCc2ccccc21
• InChI: InChI=1S/C46H47N5O9S/c1-26(47-2)42(54)50-37(45(57)51-25-61-24-38(51)44(56)49-23-29-10-7-9-27-8-3-4-11-32(27)29)12-5-6-19-48-43(55)28-13-16-33(36(20-28)46(58)59)41-34-17-14-30(52)21-39(34)60-40-22-31(53)15-18-35(40)41/h3-4,8,11,13-18,20-23,26,29,37-38,47,52H,5-7,9-10,12,19,24-25H2,1-2H3,(H,48,55)(H,50,54)(H,58,59)/b49-23+/t26-,29?,37-,38-/m0/s1
• InChIKey: WPSHGEQJXDHAOR-WQFAXFOKSA-N
• XLogP: 5.58
• TPSA: 207.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.98
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-[[(5S)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-6-[(4R)-4-(1,2,3,4-tetrahydronaphthalen-1-ylmethylidenecarbamoyl)-1,3-thiazolidin-3-yl]hexyl]carbamoyl]benzoic acid?

The IUPAC name of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[(5S)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-6-[(4R)-4-(1,2,3,4-tetrahydronaphthalen-1-ylmethylidenecarbamoyl)-1,3-thiazolidin-3-yl]hexyl]carbamoyl]benzoic acid (CID 143180877) is 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[(5S)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-6-[(4R)-4-(1,2,3,4-tetrahydronaphthalen-1-ylmethylidenecarbamoyl)-1,3-thiazolidin-3-yl]hexyl]carbamoyl]benzoic acid.

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

The canonical SMILES for 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[(5S)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-6-[(4R)-4-(1,2,3,4-tetrahydronaphthalen-1-ylmethylidenecarbamoyl)-1,3-thiazolidin-3-yl]hexyl]carbamoyl]benzoic acid is CN[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)N1CSC[C@H]1C(=O)/N=C/C1CCCc2ccccc21.

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

The InChIKey is WPSHGEQJXDHAOR-WQFAXFOKSA-N. The full InChI is InChI=1S/C46H47N5O9S/c1-26(47-2)42(54)50-37(45(57)51-25-61-24-38(51)44(56)49-23-29-10-7-9-27-8-3-4-11-32(27)29)12-5-6-19-48-43(55)28-13-16-33(36(20-28)46(58)59)41-34-17-14-30(52)21-39(34)60-40-22-31(53)15-18-35(40)41/h3-4,8,11,13-18,20-23,26,29,37-38,47,52H,5-7,9-10,12,19,24-25H2,1-2H3,(H,48,55)(H,50,54)(H,58,59)/b49-23+/t26-,29?,37-,38-/m0/s1.

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

2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[(5S)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-6-[(4R)-4-(1,2,3,4-tetrahydronaphthalen-1-ylmethylidenecarbamoyl)-1,3-thiazolidin-3-yl]hexyl]carbamoyl]benzoic acid has a molecular weight of 845.98 g/mol, XLogP of 5.58, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[(5S)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-6-[(4R)-4-(1,2,3,4-tetrahydronaphthalen-1-ylmethylidenecarbamoyl)-1,3-thiazolidin-3-yl]hexyl]carbamoyl]benzoic acid is sourced from PubChem (CID 143180877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).