6-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-oxo-2-[2-oxo-2-[[(2S)-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]-1-(propan-2-ylamino)hexan-2-yl]amino]ethyl]hexanoic acid

C42H56N10O11S2 — CID 155088872

IUPAC6-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-oxo-2-[2-oxo-2-[[(2S)-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]-1-(propan-2-ylamino)hexan-2-yl]amino]ethyl]hexanoic acid
SMILESCC(C)NC(=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/C42H56N10O11S2/c1-26(2)45-38(59)34(8-4-5-22-52-25-30(48-51-52)7-6-9-36(57)47-40-49-50-41(64-40)65(43,62)63)46-37(58)24-27(39(60)61)23-33(55)19-21-44-35(56)18-20-42(3,28-10-14-31(53)15-11-28)29-12-16-32(54)17-13-29/h10-17,25-27,34,53-54H,4-9,18-24H2,1-3H3,(H,44,56)(H,45,59)(H,46,58)(H,60,61)(H2,43,62,63)(H,47,49,57)/t27?,34-/m0/s1
InChIKeyBTAHISWBKWXXCU-YVFWDZQLSA-N
MW941.10 g/mol
LogP2.67
Rot. Bonds27

About 6-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-oxo-2-[2-oxo-2-[[(2S)-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]-1-(propan-2-ylamino)hexan-2-yl]amino]ethyl]hexanoic acid

6-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-oxo-2-[2-oxo-2-[[(2S)-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]-1-(propan-2-ylamino)hexan-2-yl]amino]ethyl]hexanoic acid (PubChem CID 155088872) has the molecular formula C42H56N10O11S2 and a molecular weight of 941.10 g/mol. Its IUPAC name is 6-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-oxo-2-[2-oxo-2-[[(2S)-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]-1-(propan-2-ylamino)hexan-2-yl]amino]ethyl]hexanoic acid.

Molecular Properties

Compound Name6-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-oxo-2-[2-oxo-2-[[(2S)-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]-1-(propan-2-ylamino)hexan-2-yl]amino]ethyl]hexanoic acid
PubChem CID155088872
Molecular FormulaC42H56N10O11S2
Molecular Weight941.10 g/mol
Exact Mass940.36
IUPAC Name6-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-oxo-2-[2-oxo-2-[[(2S)-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]-1-(propan-2-ylamino)hexan-2-yl]amino]ethyl]hexanoic acid
SMILESCC(C)NC(=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/C42H56N10O11S2/c1-26(2)45-38(59)34(8-4-5-22-52-25-30(48-51-52)7-6-9-36(57)47-40-49-50-41(64-40)65(43,62)63)46-37(58)24-27(39(60)61)23-33(55)19-21-44-35(56)18-20-42(3,28-10-14-31(53)15-11-28)29-12-16-32(54)17-13-29/h10-17,25-27,34,53-54H,4-9,18-24H2,1-3H3,(H,44,56)(H,45,59)(H,46,58)(H,60,61)(H2,43,62,63)(H,47,49,57)/t27?,34-/m0/s1
InChIKeyBTAHISWBKWXXCU-YVFWDZQLSA-N
XLogP2.67
TPSA327.88 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds27
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500941.10
LogP ≤ 52.67
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]-4-oxo-2-[2-oxo-2-[[(2S)-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]-1-(propan-2-ylamino)hexan-2-yl]amino]ethyl]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-oxo-2-[2-oxo-2-[[(2S)-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]-1-(propan-2-ylamino)hexan-2-yl]amino]ethyl]hexanoic acid?
The IUPAC name of 6-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-oxo-2-[2-oxo-2-[[(2S)-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]-1-(propan-2-ylamino)hexan-2-yl]amino]ethyl]hexanoic acid (CID 155088872) is 6-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-oxo-2-[2-oxo-2-[[(2S)-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]-1-(propan-2-ylamino)hexan-2-yl]amino]ethyl]hexanoic acid.
What is the SMILES notation for 6-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-oxo-2-[2-oxo-2-[[(2S)-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]-1-(propan-2-ylamino)hexan-2-yl]amino]ethyl]hexanoic acid?
The canonical SMILES for 6-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-oxo-2-[2-oxo-2-[[(2S)-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]-1-(propan-2-ylamino)hexan-2-yl]amino]ethyl]hexanoic acid is CC(C)NC(=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]-4-oxo-2-[2-oxo-2-[[(2S)-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]-1-(propan-2-ylamino)hexan-2-yl]amino]ethyl]hexanoic acid?
The InChIKey is BTAHISWBKWXXCU-YVFWDZQLSA-N. The full InChI is InChI=1S/C42H56N10O11S2/c1-26(2)45-38(59)34(8-4-5-22-52-25-30(48-51-52)7-6-9-36(57)47-40-49-50-41(64-40)65(43,62)63)46-37(58)24-27(39(60)61)23-33(55)19-21-44-35(56)18-20-42(3,28-10-14-31(53)15-11-28)29-12-16-32(54)17-13-29/h10-17,25-27,34,53-54H,4-9,18-24H2,1-3H3,(H,44,56)(H,45,59)(H,46,58)(H,60,61)(H2,43,62,63)(H,47,49,57)/t27?,34-/m0/s1.
What are the key properties of 6-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-oxo-2-[2-oxo-2-[[(2S)-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]-1-(propan-2-ylamino)hexan-2-yl]amino]ethyl]hexanoic acid?
6-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-oxo-2-[2-oxo-2-[[(2S)-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]-1-(propan-2-ylamino)hexan-2-yl]amino]ethyl]hexanoic acid has a molecular weight of 941.10 g/mol, XLogP of 2.67, 27 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]-4-oxo-2-[2-oxo-2-[[(2S)-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]-1-(propan-2-ylamino)hexan-2-yl]amino]ethyl]hexanoic acid is sourced from PubChem (CID 155088872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).