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

C49H57N17O8 — CID 24797189

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

5-[[4-[4-[(2S,3S)-2-[4-[3-(diaminomethylideneamino)propyl]triazol-1-yl]-3-methylpentanoyl]piperazin-1-yl]-6-[4-[2-[4-(2-hydroxyethyl)triazol-1-yl]acetyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 24797189) has the molecular formula C49H57N17O8 and a molecular weight of 1012.11 g/mol. Its IUPAC name is 5-[[4-[4-[(2S,3S)-2-[4-[3-(diaminomethylideneamino)propyl]triazol-1-yl]-3-methylpentanoyl]piperazin-1-yl]-6-[4-[2-[4-(2-hydroxyethyl)triazol-1-yl]acetyl]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,3S)-2-[4-[3-(diaminomethylideneamino)propyl]triazol-1-yl]-3-methylpentanoyl]piperazin-1-yl]-6-[4-[2-[4-(2-hydroxyethyl)triazol-1-yl]acetyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• PubChem CID: 24797189
• Molecular Formula: C49H57N17O8
• Molecular Weight: 1012.11 g/mol
• Exact Mass: 1011.46
• IUPAC Name: 5-[[4-[4-[(2S,3S)-2-[4-[3-(diaminomethylideneamino)propyl]triazol-1-yl]-3-methylpentanoyl]piperazin-1-yl]-6-[4-[2-[4-(2-hydroxyethyl)triazol-1-yl]acetyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• SMILES: CC[C@H](C)[C@@H](C(=O)N1CCN(c2nc(Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)nc(N3CCN(C(=O)Cn4cc(CCO)nn4)CC3)n2)CC1)n1cc(CCCN=C(N)N)nn1
• InChI: InChI=1S/C49H57N17O8/c1-3-29(2)43(66-27-31(58-60-66)5-4-13-52-46(50)51)44(71)62-16-20-64(21-17-62)49-55-47(54-48(56-49)63-18-14-61(15-19-63)41(70)28-65-26-32(12-22-67)57-59-65)53-30-6-9-35(38(23-30)45(72)73)42-36-10-7-33(68)24-39(36)74-40-25-34(69)8-11-37(40)42/h6-11,23-27,29,43,67-68H,3-5,12-22,28H2,1-2H3,(H,72,73)(H4,50,51,52)(H,53,54,55,56)/t29-,43-/m0/s1
• InChIKey: FCKDLRHUAZFOKB-SDSPLPIBSA-N
• XLogP: 2.11
• TPSA: 331.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1012.11
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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,3S)-2-[4-[3-(diaminomethylideneamino)propyl]triazol-1-yl]-3-methylpentanoyl]piperazin-1-yl]-6-[4-[2-[4-(2-hydroxyethyl)triazol-1-yl]acetyl]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,3S)-2-[4-[3-(diaminomethylideneamino)propyl]triazol-1-yl]-3-methylpentanoyl]piperazin-1-yl]-6-[4-[2-[4-(2-hydroxyethyl)triazol-1-yl]acetyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 24797189) is 5-[[4-[4-[(2S,3S)-2-[4-[3-(diaminomethylideneamino)propyl]triazol-1-yl]-3-methylpentanoyl]piperazin-1-yl]-6-[4-[2-[4-(2-hydroxyethyl)triazol-1-yl]acetyl]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,3S)-2-[4-[3-(diaminomethylideneamino)propyl]triazol-1-yl]-3-methylpentanoyl]piperazin-1-yl]-6-[4-[2-[4-(2-hydroxyethyl)triazol-1-yl]acetyl]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,3S)-2-[4-[3-(diaminomethylideneamino)propyl]triazol-1-yl]-3-methylpentanoyl]piperazin-1-yl]-6-[4-[2-[4-(2-hydroxyethyl)triazol-1-yl]acetyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is CC[C@H](C)[C@@H](C(=O)N1CCN(c2nc(Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)nc(N3CCN(C(=O)Cn4cc(CCO)nn4)CC3)n2)CC1)n1cc(CCCN=C(N)N)nn1.

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

The InChIKey is FCKDLRHUAZFOKB-SDSPLPIBSA-N. The full InChI is InChI=1S/C49H57N17O8/c1-3-29(2)43(66-27-31(58-60-66)5-4-13-52-46(50)51)44(71)62-16-20-64(21-17-62)49-55-47(54-48(56-49)63-18-14-61(15-19-63)41(70)28-65-26-32(12-22-67)57-59-65)53-30-6-9-35(38(23-30)45(72)73)42-36-10-7-33(68)24-39(36)74-40-25-34(69)8-11-37(40)42/h6-11,23-27,29,43,67-68H,3-5,12-22,28H2,1-2H3,(H,72,73)(H4,50,51,52)(H,53,54,55,56)/t29-,43-/m0/s1.

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

5-[[4-[4-[(2S,3S)-2-[4-[3-(diaminomethylideneamino)propyl]triazol-1-yl]-3-methylpentanoyl]piperazin-1-yl]-6-[4-[2-[4-(2-hydroxyethyl)triazol-1-yl]acetyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 1012.11 g/mol, XLogP of 2.11, 18 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[4-[(2S,3S)-2-[4-[3-(diaminomethylideneamino)propyl]triazol-1-yl]-3-methylpentanoyl]piperazin-1-yl]-6-[4-[2-[4-(2-hydroxyethyl)triazol-1-yl]acetyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 24797189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).