6-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-2-[2-[[(2S)-1-(methylamino)-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-2-oxoethyl]-4-oxohexanoic acid

C40H52N10O11S2 — CID 155088775

IUPAC6-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-2-[2-[[(2S)-1-(methylamino)-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-2-oxoethyl]-4-oxohexanoic acid
SMILESCNC(=O)[C@H](CCCCn1cc(CCCC(=O)Nc2nnc(S(N)(=O)=O)s2)nn1)NC(=O)CC(CC(=O)CCNC(=O)CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1)C(=O)O
InChIInChI=1S/C40H52N10O11S2/c1-40(26-9-13-29(51)14-10-26,27-11-15-30(52)16-12-27)19-17-33(54)43-20-18-31(53)22-25(37(58)59)23-35(56)44-32(36(57)42-2)7-3-4-21-50-24-28(46-49-50)6-5-8-34(55)45-38-47-48-39(62-38)63(41,60)61/h9-16,24-25,32,51-52H,3-8,17-23H2,1-2H3,(H,42,57)(H,43,54)(H,44,56)(H,58,59)(H2,41,60,61)(H,45,47,55)/t25?,32-/m0/s1
InChIKeySVIJRYPTBGJFDN-WYYRYWFOSA-N
MW913.05 g/mol
LogP1.89
Rot. Bonds26

About 6-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-2-[2-[[(2S)-1-(methylamino)-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-2-oxoethyl]-4-oxohexanoic acid

6-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-2-[2-[[(2S)-1-(methylamino)-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-2-oxoethyl]-4-oxohexanoic acid (PubChem CID 155088775) has the molecular formula C40H52N10O11S2 and a molecular weight of 913.05 g/mol. Its IUPAC name is 6-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-2-[2-[[(2S)-1-(methylamino)-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-2-oxoethyl]-4-oxohexanoic acid.

Molecular Properties

Compound Name6-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-2-[2-[[(2S)-1-(methylamino)-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-2-oxoethyl]-4-oxohexanoic acid
PubChem CID155088775
Molecular FormulaC40H52N10O11S2
Molecular Weight913.05 g/mol
Exact Mass912.33
IUPAC Name6-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-2-[2-[[(2S)-1-(methylamino)-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-2-oxoethyl]-4-oxohexanoic acid
SMILESCNC(=O)[C@H](CCCCn1cc(CCCC(=O)Nc2nnc(S(N)(=O)=O)s2)nn1)NC(=O)CC(CC(=O)CCNC(=O)CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1)C(=O)O
InChIInChI=1S/C40H52N10O11S2/c1-40(26-9-13-29(51)14-10-26,27-11-15-30(52)16-12-27)19-17-33(54)43-20-18-31(53)22-25(37(58)59)23-35(56)44-32(36(57)42-2)7-3-4-21-50-24-28(46-49-50)6-5-8-34(55)45-38-47-48-39(62-38)63(41,60)61/h9-16,24-25,32,51-52H,3-8,17-23H2,1-2H3,(H,42,57)(H,43,54)(H,44,56)(H,58,59)(H2,41,60,61)(H,45,47,55)/t25?,32-/m0/s1
InChIKeySVIJRYPTBGJFDN-WYYRYWFOSA-N
XLogP1.89
TPSA327.88 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds26
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500913.05
LogP ≤ 51.89
H-Bond Donors ≤ 58
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 6-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-2-[2-[[(2S)-1-(methylamino)-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-2-oxoethyl]-4-oxohexanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-2-[2-[[(2S)-1-(methylamino)-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-2-oxoethyl]-4-oxohexanoic acid?
The IUPAC name of 6-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-2-[2-[[(2S)-1-(methylamino)-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-2-oxoethyl]-4-oxohexanoic acid (CID 155088775) is 6-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-2-[2-[[(2S)-1-(methylamino)-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-2-oxoethyl]-4-oxohexanoic acid.
What is the SMILES notation for 6-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-2-[2-[[(2S)-1-(methylamino)-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-2-oxoethyl]-4-oxohexanoic acid?
The canonical SMILES for 6-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-2-[2-[[(2S)-1-(methylamino)-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-2-oxoethyl]-4-oxohexanoic acid is CNC(=O)[C@H](CCCCn1cc(CCCC(=O)Nc2nnc(S(N)(=O)=O)s2)nn1)NC(=O)CC(CC(=O)CCNC(=O)CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1)C(=O)O.
What is the InChIKey of 6-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-2-[2-[[(2S)-1-(methylamino)-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-2-oxoethyl]-4-oxohexanoic acid?
The InChIKey is SVIJRYPTBGJFDN-WYYRYWFOSA-N. The full InChI is InChI=1S/C40H52N10O11S2/c1-40(26-9-13-29(51)14-10-26,27-11-15-30(52)16-12-27)19-17-33(54)43-20-18-31(53)22-25(37(58)59)23-35(56)44-32(36(57)42-2)7-3-4-21-50-24-28(46-49-50)6-5-8-34(55)45-38-47-48-39(62-38)63(41,60)61/h9-16,24-25,32,51-52H,3-8,17-23H2,1-2H3,(H,42,57)(H,43,54)(H,44,56)(H,58,59)(H2,41,60,61)(H,45,47,55)/t25?,32-/m0/s1.
What are the key properties of 6-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-2-[2-[[(2S)-1-(methylamino)-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-2-oxoethyl]-4-oxohexanoic acid?
6-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-2-[2-[[(2S)-1-(methylamino)-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-2-oxoethyl]-4-oxohexanoic acid has a molecular weight of 913.05 g/mol, XLogP of 1.89, 26 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-2-[2-[[(2S)-1-(methylamino)-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]hexan-2-yl]amino]-2-oxoethyl]-4-oxohexanoic acid is sourced from PubChem (CID 155088775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).