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

C56H63N15O9 — CID 24796938

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

5-[[4-[4-[(2S)-6-amino-2-(4-butyltriazol-1-yl)hexanoyl]piperazin-1-yl]-6-[4-[(2S)-2-[4-(2-hydroxyethyl)triazol-1-yl]-3-(4-hydroxyphenyl)propanoyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 24796938) has the molecular formula C56H63N15O9 and a molecular weight of 1090.22 g/mol. Its IUPAC name is 5-[[4-[4-[(2S)-6-amino-2-(4-butyltriazol-1-yl)hexanoyl]piperazin-1-yl]-6-[4-[(2S)-2-[4-(2-hydroxyethyl)triazol-1-yl]-3-(4-hydroxyphenyl)propanoyl]piperazin-1-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)-6-amino-2-(4-butyltriazol-1-yl)hexanoyl]piperazin-1-yl]-6-[4-[(2S)-2-[4-(2-hydroxyethyl)triazol-1-yl]-3-(4-hydroxyphenyl)propanoyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• PubChem CID: 24796938
• Molecular Formula: C56H63N15O9
• Molecular Weight: 1090.22 g/mol
• Exact Mass: 1089.49
• IUPAC Name: 5-[[4-[4-[(2S)-6-amino-2-(4-butyltriazol-1-yl)hexanoyl]piperazin-1-yl]-6-[4-[(2S)-2-[4-(2-hydroxyethyl)triazol-1-yl]-3-(4-hydroxyphenyl)propanoyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• SMILES: CCCCc1cn([C@@H](CCCCN)C(=O)N2CCN(c3nc(Nc4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)c4)nc(N4CCN(C(=O)[C@H](Cc5ccc(O)cc5)n5cc(CCO)nn5)CC4)n3)CC2)nn1
• InChI: InChI=1S/C56H63N15O9/c1-2-3-6-37-33-70(64-62-37)46(7-4-5-19-57)51(76)66-20-24-68(25-21-66)55-59-54(58-36-10-15-42(45(30-36)53(78)79)50-43-16-13-40(74)31-48(43)80-49-32-41(75)14-17-44(49)50)60-56(61-55)69-26-22-67(23-27-69)52(77)47(29-35-8-11-39(73)12-9-35)71-34-38(18-28-72)63-65-71/h8-17,30-34,46-47,72-74H,2-7,18-29,57H2,1H3,(H,78,79)(H,58,59,60,61)/t46-,47-/m0/s1
• InChIKey: WFABNSZGSIMOEB-MVRBIKRMSA-N
• XLogP: 4.81
• TPSA: 313.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 21
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1090.22
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

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 5-[[4-[4-[(2S)-6-amino-2-(4-butyltriazol-1-yl)hexanoyl]piperazin-1-yl]-6-[4-[(2S)-2-[4-(2-hydroxyethyl)triazol-1-yl]-3-(4-hydroxyphenyl)propanoyl]piperazin-1-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)-6-amino-2-(4-butyltriazol-1-yl)hexanoyl]piperazin-1-yl]-6-[4-[(2S)-2-[4-(2-hydroxyethyl)triazol-1-yl]-3-(4-hydroxyphenyl)propanoyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 24796938) is 5-[[4-[4-[(2S)-6-amino-2-(4-butyltriazol-1-yl)hexanoyl]piperazin-1-yl]-6-[4-[(2S)-2-[4-(2-hydroxyethyl)triazol-1-yl]-3-(4-hydroxyphenyl)propanoyl]piperazin-1-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)-6-amino-2-(4-butyltriazol-1-yl)hexanoyl]piperazin-1-yl]-6-[4-[(2S)-2-[4-(2-hydroxyethyl)triazol-1-yl]-3-(4-hydroxyphenyl)propanoyl]piperazin-1-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)-6-amino-2-(4-butyltriazol-1-yl)hexanoyl]piperazin-1-yl]-6-[4-[(2S)-2-[4-(2-hydroxyethyl)triazol-1-yl]-3-(4-hydroxyphenyl)propanoyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is CCCCc1cn([C@@H](CCCCN)C(=O)N2CCN(c3nc(Nc4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)c4)nc(N4CCN(C(=O)[C@H](Cc5ccc(O)cc5)n5cc(CCO)nn5)CC4)n3)CC2)nn1.

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

The InChIKey is WFABNSZGSIMOEB-MVRBIKRMSA-N. The full InChI is InChI=1S/C56H63N15O9/c1-2-3-6-37-33-70(64-62-37)46(7-4-5-19-57)51(76)66-20-24-68(25-21-66)55-59-54(58-36-10-15-42(45(30-36)53(78)79)50-43-16-13-40(74)31-48(43)80-49-32-41(75)14-17-44(49)50)60-56(61-55)69-26-22-67(23-27-69)52(77)47(29-35-8-11-39(73)12-9-35)71-34-38(18-28-72)63-65-71/h8-17,30-34,46-47,72-74H,2-7,18-29,57H2,1H3,(H,78,79)(H,58,59,60,61)/t46-,47-/m0/s1.

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

5-[[4-[4-[(2S)-6-amino-2-(4-butyltriazol-1-yl)hexanoyl]piperazin-1-yl]-6-[4-[(2S)-2-[4-(2-hydroxyethyl)triazol-1-yl]-3-(4-hydroxyphenyl)propanoyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 1090.22 g/mol, XLogP of 4.81, 21 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[4-[(2S)-6-amino-2-(4-butyltriazol-1-yl)hexanoyl]piperazin-1-yl]-6-[4-[(2S)-2-[4-(2-hydroxyethyl)triazol-1-yl]-3-(4-hydroxyphenyl)propanoyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 24796938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).