5-[[4-[4-[(2S)-2-[4-(2-hydroxyethyl)triazol-1-yl]-3-methylbutanoyl]piperazin-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C40H42N10O8 — CID 24796147

About 5-[[4-[4-[(2S)-2-[4-(2-hydroxyethyl)triazol-1-yl]-3-methylbutanoyl]piperazin-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-[[4-[4-[(2S)-2-[4-(2-hydroxyethyl)triazol-1-yl]-3-methylbutanoyl]piperazin-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 24796147) has the molecular formula C40H42N10O8 and a molecular weight of 790.84 g/mol. Its IUPAC name is 5-[[4-[4-[(2S)-2-[4-(2-hydroxyethyl)triazol-1-yl]-3-methylbutanoyl]piperazin-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

• Compound Name: 5-[[4-[4-[(2S)-2-[4-(2-hydroxyethyl)triazol-1-yl]-3-methylbutanoyl]piperazin-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• PubChem CID: 24796147
• Molecular Formula: C40H42N10O8
• Molecular Weight: 790.84 g/mol
• Exact Mass: 790.32
• IUPAC Name: 5-[[4-[4-[(2S)-2-[4-(2-hydroxyethyl)triazol-1-yl]-3-methylbutanoyl]piperazin-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• SMILES: CC(C)[C@@H](C(=O)N1CCN(c2nc(Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)nc(N3CCOCC3)n2)CC1)n1cc(CCO)nn1
• InChI: InChI=1S/C40H42N10O8/c1-23(2)35(50-22-25(9-16-51)45-46-50)36(54)47-10-12-48(13-11-47)39-42-38(43-40(44-39)49-14-17-57-18-15-49)41-24-3-6-28(31(19-24)37(55)56)34-29-7-4-26(52)20-32(29)58-33-21-27(53)5-8-30(33)34/h3-8,19-23,35,51-52H,9-18H2,1-2H3,(H,55,56)(H,41,42,43,44)/t35-/m0/s1
• InChIKey: GNIQYZVONIJTEO-DHUJRADRSA-N
• XLogP: 3.41
• TPSA: 225.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.84
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-[(2S)-2-[4-(2-hydroxyethyl)triazol-1-yl]-3-methylbutanoyl]piperazin-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The IUPAC name of 5-[[4-[4-[(2S)-2-[4-(2-hydroxyethyl)triazol-1-yl]-3-methylbutanoyl]piperazin-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 24796147) is 5-[[4-[4-[(2S)-2-[4-(2-hydroxyethyl)triazol-1-yl]-3-methylbutanoyl]piperazin-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

What is the SMILES notation for 5-[[4-[4-[(2S)-2-[4-(2-hydroxyethyl)triazol-1-yl]-3-methylbutanoyl]piperazin-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The canonical SMILES for 5-[[4-[4-[(2S)-2-[4-(2-hydroxyethyl)triazol-1-yl]-3-methylbutanoyl]piperazin-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is CC(C)[C@@H](C(=O)N1CCN(c2nc(Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)nc(N3CCOCC3)n2)CC1)n1cc(CCO)nn1.

What is the InChIKey of 5-[[4-[4-[(2S)-2-[4-(2-hydroxyethyl)triazol-1-yl]-3-methylbutanoyl]piperazin-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The InChIKey is GNIQYZVONIJTEO-DHUJRADRSA-N. The full InChI is InChI=1S/C40H42N10O8/c1-23(2)35(50-22-25(9-16-51)45-46-50)36(54)47-10-12-48(13-11-47)39-42-38(43-40(44-39)49-14-17-57-18-15-49)41-24-3-6-28(31(19-24)37(55)56)34-29-7-4-26(52)20-32(29)58-33-21-27(53)5-8-30(33)34/h3-8,19-23,35,51-52H,9-18H2,1-2H3,(H,55,56)(H,41,42,43,44)/t35-/m0/s1.

What are the key properties of 5-[[4-[4-[(2S)-2-[4-(2-hydroxyethyl)triazol-1-yl]-3-methylbutanoyl]piperazin-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

5-[[4-[4-[(2S)-2-[4-(2-hydroxyethyl)triazol-1-yl]-3-methylbutanoyl]piperazin-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 790.84 g/mol, XLogP of 3.41, 11 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[4-[(2S)-2-[4-(2-hydroxyethyl)triazol-1-yl]-3-methylbutanoyl]piperazin-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 24796147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).