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

C53H62N16O11 — CID 24797061

IUPAC5-[[4,6-bis[4-[(2S)-6-amino-2-[4-(2-carboxyethyl)triazol-1-yl]hexanoyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESNCCCC[C@@H](C(=O)N1CCN(c2nc(Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)nc(N3CCN(C(=O)[C@H](CCCCN)n4cc(CCC(=O)O)nn4)CC3)n2)CC1)n1cc(CCC(=O)O)nn1
InChIInChI=1S/C53H62N16O11/c54-17-3-1-5-41(68-30-33(60-62-68)8-15-45(72)73)48(76)64-19-23-66(24-20-64)52-57-51(56-32-7-12-37(40(27-32)50(78)79)47-38-13-10-35(70)28-43(38)80-44-29-36(71)11-14-39(44)47)58-53(59-52)67-25-21-65(22-26-67)49(77)42(6-2-4-18-55)69-31-34(61-63-69)9-16-46(74)75/h7,10-14,27-31,41-42,70H,1-6,8-9,15-26,54-55H2,(H,72,73)(H,74,75)(H,78,79)(H,56,57,58,59)/t41-,42-/m0/s1
InChIKeyTYHYEIVMZCTRQC-COCZKOEFSA-N
MW1099.18 g/mol
LogP3.15
Rot. Bonds24

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

5-[[4,6-bis[4-[(2S)-6-amino-2-[4-(2-carboxyethyl)triazol-1-yl]hexanoyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 24797061) has the molecular formula C53H62N16O11 and a molecular weight of 1099.18 g/mol. Its IUPAC name is 5-[[4,6-bis[4-[(2S)-6-amino-2-[4-(2-carboxyethyl)triazol-1-yl]hexanoyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name5-[[4,6-bis[4-[(2S)-6-amino-2-[4-(2-carboxyethyl)triazol-1-yl]hexanoyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID24797061
Molecular FormulaC53H62N16O11
Molecular Weight1099.18 g/mol
Exact Mass1098.48
IUPAC Name5-[[4,6-bis[4-[(2S)-6-amino-2-[4-(2-carboxyethyl)triazol-1-yl]hexanoyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESNCCCC[C@@H](C(=O)N1CCN(c2nc(Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)nc(N3CCN(C(=O)[C@H](CCCCN)n4cc(CCC(=O)O)nn4)CC3)n2)CC1)n1cc(CCC(=O)O)nn1
InChIInChI=1S/C53H62N16O11/c54-17-3-1-5-41(68-30-33(60-62-68)8-15-45(72)73)48(76)64-19-23-66(24-20-64)52-57-51(56-32-7-12-37(40(27-32)50(78)79)47-38-13-10-35(70)28-43(38)80-44-29-36(71)11-14-39(44)47)58-53(59-52)67-25-21-65(22-26-67)49(77)42(6-2-4-18-55)69-31-34(61-63-69)9-16-46(74)75/h7,10-14,27-31,41-42,70H,1-6,8-9,15-26,54-55H2,(H,72,73)(H,74,75)(H,78,79)(H,56,57,58,59)/t41-,42-/m0/s1
InChIKeyTYHYEIVMZCTRQC-COCZKOEFSA-N
XLogP3.15
TPSA373.60 Ų
H-Bond Donors7
H-Bond Acceptors22
Rotatable Bonds24
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001099.18
LogP ≤ 53.15
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 5-[[4,6-bis[4-[(2S)-6-amino-2-[4-(2-carboxyethyl)triazol-1-yl]hexanoyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
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
7-[4-[4-[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)anilino]-6-chloro-1,3,5-triazin-2-yl]piperazin-1-yl]-6-fluoro-1-(4-fluorophenyl)-4-oxo-2,3-dihydroquinoline-3-carboxylic acid
CID 102528282
5-(6-aminohexylcarbamothioylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 162778741
5-hydrazinyl-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;pentane
CID 143839124
5-[[2-(2-carboxyethylsulfanyl)-2-phenylacetyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 89328492
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[2-[(2-oxo-12-sulfanyldodecyl)amino]acetyl]amino]benzoic acid
CID 101134465
5-(ethanethioylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;fluoro-methyl-tritio-λ3-iodane
CID 159137947
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamothioylamino]benzoic acid
CID 89049917
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[(2R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamothioylamino]benzoic acid
CID 89333437
hydrazine;5-(hydrazinecarbonyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;4-(3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid;hydrate
CID 158107197

Frequently Asked Questions

What is the IUPAC name of 5-[[4,6-bis[4-[(2S)-6-amino-2-[4-(2-carboxyethyl)triazol-1-yl]hexanoyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 5-[[4,6-bis[4-[(2S)-6-amino-2-[4-(2-carboxyethyl)triazol-1-yl]hexanoyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 24797061) is 5-[[4,6-bis[4-[(2S)-6-amino-2-[4-(2-carboxyethyl)triazol-1-yl]hexanoyl]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-[[4,6-bis[4-[(2S)-6-amino-2-[4-(2-carboxyethyl)triazol-1-yl]hexanoyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 5-[[4,6-bis[4-[(2S)-6-amino-2-[4-(2-carboxyethyl)triazol-1-yl]hexanoyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is NCCCC[C@@H](C(=O)N1CCN(c2nc(Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)nc(N3CCN(C(=O)[C@H](CCCCN)n4cc(CCC(=O)O)nn4)CC3)n2)CC1)n1cc(CCC(=O)O)nn1.
What is the InChIKey of 5-[[4,6-bis[4-[(2S)-6-amino-2-[4-(2-carboxyethyl)triazol-1-yl]hexanoyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is TYHYEIVMZCTRQC-COCZKOEFSA-N. The full InChI is InChI=1S/C53H62N16O11/c54-17-3-1-5-41(68-30-33(60-62-68)8-15-45(72)73)48(76)64-19-23-66(24-20-64)52-57-51(56-32-7-12-37(40(27-32)50(78)79)47-38-13-10-35(70)28-43(38)80-44-29-36(71)11-14-39(44)47)58-53(59-52)67-25-21-65(22-26-67)49(77)42(6-2-4-18-55)69-31-34(61-63-69)9-16-46(74)75/h7,10-14,27-31,41-42,70H,1-6,8-9,15-26,54-55H2,(H,72,73)(H,74,75)(H,78,79)(H,56,57,58,59)/t41-,42-/m0/s1.
What are the key properties of 5-[[4,6-bis[4-[(2S)-6-amino-2-[4-(2-carboxyethyl)triazol-1-yl]hexanoyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
5-[[4,6-bis[4-[(2S)-6-amino-2-[4-(2-carboxyethyl)triazol-1-yl]hexanoyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 1099.18 g/mol, XLogP of 3.15, 24 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4,6-bis[4-[(2S)-6-amino-2-[4-(2-carboxyethyl)triazol-1-yl]hexanoyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 24797061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).