2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-[[1-carboxy-3-oxo-3-[[(2R)-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]propyl]amino]-4-oxobutanoic acid

C39H50N10O12S2 — CID 155257813

IUPAC2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-[[1-carboxy-3-oxo-3-[[(2R)-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]propyl]amino]-4-oxobutanoic acid
SMILESC[C@H](CCCCn1cc(CCCC(=O)Nc2nnc(S(N)(=O)=O)s2)nn1)NC(=O)CC(NC(=O)CC(NC(=O)CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C39H50N10O12S2/c1-23(6-3-4-19-49-22-26(45-48-49)7-5-8-31(52)44-37-46-47-38(62-37)63(40,60)61)41-33(54)20-30(36(58)59)43-34(55)21-29(35(56)57)42-32(53)17-18-39(2,24-9-13-27(50)14-10-24)25-11-15-28(51)16-12-25/h9-16,22-23,29-30,50-51H,3-8,17-21H2,1-2H3,(H,41,54)(H,42,53)(H,43,55)(H,56,57)(H,58,59)(H2,40,60,61)(H,44,46,52)/t23-,29?,30?/m1/s1
InChIKeyXEBPLWTWTBTDEF-YJIDBOMVSA-N
MW915.02 g/mol
LogP1.53
Rot. Bonds25

About 2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-[[1-carboxy-3-oxo-3-[[(2R)-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]propyl]amino]-4-oxobutanoic acid

2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-[[1-carboxy-3-oxo-3-[[(2R)-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]propyl]amino]-4-oxobutanoic acid (PubChem CID 155257813) has the molecular formula C39H50N10O12S2 and a molecular weight of 915.02 g/mol. Its IUPAC name is 2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-[[1-carboxy-3-oxo-3-[[(2R)-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]propyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-[[1-carboxy-3-oxo-3-[[(2R)-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]propyl]amino]-4-oxobutanoic acid
PubChem CID155257813
Molecular FormulaC39H50N10O12S2
Molecular Weight915.02 g/mol
Exact Mass914.31
IUPAC Name2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-[[1-carboxy-3-oxo-3-[[(2R)-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]propyl]amino]-4-oxobutanoic acid
SMILESC[C@H](CCCCn1cc(CCCC(=O)Nc2nnc(S(N)(=O)=O)s2)nn1)NC(=O)CC(NC(=O)CC(NC(=O)CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C39H50N10O12S2/c1-23(6-3-4-19-49-22-26(45-48-49)7-5-8-31(52)44-37-46-47-38(62-37)63(40,60)61)41-33(54)20-30(36(58)59)43-34(55)21-29(35(56)57)42-32(53)17-18-39(2,24-9-13-27(50)14-10-24)25-11-15-28(51)16-12-25/h9-16,22-23,29-30,50-51H,3-8,17-21H2,1-2H3,(H,41,54)(H,42,53)(H,43,55)(H,56,57)(H,58,59)(H2,40,60,61)(H,44,46,52)/t23-,29?,30?/m1/s1
InChIKeyXEBPLWTWTBTDEF-YJIDBOMVSA-N
XLogP1.53
TPSA348.11 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds25
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500915.02
LogP ≤ 51.53
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Analyze 2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-[[1-carboxy-3-oxo-3-[[(2R)-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]propyl]amino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-[[1-carboxy-3-oxo-3-[[(2R)-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]propyl]amino]-4-oxobutanoic acid?
The IUPAC name of 2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-[[1-carboxy-3-oxo-3-[[(2R)-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]propyl]amino]-4-oxobutanoic acid (CID 155257813) is 2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-[[1-carboxy-3-oxo-3-[[(2R)-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]propyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-[[1-carboxy-3-oxo-3-[[(2R)-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]propyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-[[1-carboxy-3-oxo-3-[[(2R)-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]propyl]amino]-4-oxobutanoic acid is C[C@H](CCCCn1cc(CCCC(=O)Nc2nnc(S(N)(=O)=O)s2)nn1)NC(=O)CC(NC(=O)CC(NC(=O)CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1)C(=O)O)C(=O)O.
What is the InChIKey of 2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-[[1-carboxy-3-oxo-3-[[(2R)-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]propyl]amino]-4-oxobutanoic acid?
The InChIKey is XEBPLWTWTBTDEF-YJIDBOMVSA-N. The full InChI is InChI=1S/C39H50N10O12S2/c1-23(6-3-4-19-49-22-26(45-48-49)7-5-8-31(52)44-37-46-47-38(62-37)63(40,60)61)41-33(54)20-30(36(58)59)43-34(55)21-29(35(56)57)42-32(53)17-18-39(2,24-9-13-27(50)14-10-24)25-11-15-28(51)16-12-25/h9-16,22-23,29-30,50-51H,3-8,17-21H2,1-2H3,(H,41,54)(H,42,53)(H,43,55)(H,56,57)(H,58,59)(H2,40,60,61)(H,44,46,52)/t23-,29?,30?/m1/s1.
What are the key properties of 2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-[[1-carboxy-3-oxo-3-[[(2R)-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]propyl]amino]-4-oxobutanoic acid?
2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-[[1-carboxy-3-oxo-3-[[(2R)-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]propyl]amino]-4-oxobutanoic acid has a molecular weight of 915.02 g/mol, XLogP of 1.53, 25 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-[[1-carboxy-3-oxo-3-[[(2R)-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]propyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 155257813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).