[2-[tert-butyl-[(2S)-2-[2-[3-(butylamino)-4-phenoxy-5-sulfamoylbenzoyl]oxyacetyl]oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]amino]-2-oxoethyl] 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate

C51H64N8O15S3 — CID 155795942

IUPAC[2-[tert-butyl-[(2S)-2-[2-[3-(butylamino)-4-phenoxy-5-sulfamoylbenzoyl]oxyacetyl]oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]amino]-2-oxoethyl] 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
SMILESCCCCNc1cc(C(=O)OCC(=O)O[C@H](COc2nsnc2N2CCOCC2)CN(C(=O)COC(=O)c2cc(NCCCC)c(Oc3ccccc3)c(S(N)(=O)=O)c2)C(C)(C)C)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C51H64N8O15S3/c1-6-8-20-54-39-26-34(28-41(76(52,64)65)45(39)73-36-16-12-10-13-17-36)49(62)70-32-43(60)59(51(3,4)5)30-38(31-69-48-47(56-75-57-48)58-22-24-68-25-23-58)72-44(61)33-71-50(63)35-27-40(55-21-9-7-2)46(42(29-35)77(53,66)67)74-37-18-14-11-15-19-37/h10-19,26-29,38,54-55H,6-9,20-25,30-33H2,1-5H3,(H2,52,64,65)(H2,53,66,67)/t38-/m0/s1
InChIKeyAKYXIDYJVSLOCT-LHEWISCISA-N
MW1125.31 g/mol
LogP6.31
Rot. Bonds27

About [2-[tert-butyl-[(2S)-2-[2-[3-(butylamino)-4-phenoxy-5-sulfamoylbenzoyl]oxyacetyl]oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]amino]-2-oxoethyl] 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate

[2-[tert-butyl-[(2S)-2-[2-[3-(butylamino)-4-phenoxy-5-sulfamoylbenzoyl]oxyacetyl]oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]amino]-2-oxoethyl] 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate (PubChem CID 155795942) has the molecular formula C51H64N8O15S3 and a molecular weight of 1125.31 g/mol. Its IUPAC name is [2-[tert-butyl-[(2S)-2-[2-[3-(butylamino)-4-phenoxy-5-sulfamoylbenzoyl]oxyacetyl]oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]amino]-2-oxoethyl] 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[2-[tert-butyl-[(2S)-2-[2-[3-(butylamino)-4-phenoxy-5-sulfamoylbenzoyl]oxyacetyl]oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]amino]-2-oxoethyl] 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
PubChem CID155795942
Molecular FormulaC51H64N8O15S3
Molecular Weight1125.31 g/mol
Exact Mass1124.37
IUPAC Name[2-[tert-butyl-[(2S)-2-[2-[3-(butylamino)-4-phenoxy-5-sulfamoylbenzoyl]oxyacetyl]oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]amino]-2-oxoethyl] 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
SMILESCCCCNc1cc(C(=O)OCC(=O)O[C@H](COc2nsnc2N2CCOCC2)CN(C(=O)COC(=O)c2cc(NCCCC)c(Oc3ccccc3)c(S(N)(=O)=O)c2)C(C)(C)C)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C51H64N8O15S3/c1-6-8-20-54-39-26-34(28-41(76(52,64)65)45(39)73-36-16-12-10-13-17-36)49(62)70-32-43(60)59(51(3,4)5)30-38(31-69-48-47(56-75-57-48)58-22-24-68-25-23-58)72-44(61)33-71-50(63)35-27-40(55-21-9-7-2)46(42(29-35)77(53,66)67)74-37-18-14-11-15-19-37/h10-19,26-29,38,54-55H,6-9,20-25,30-33H2,1-5H3,(H2,52,64,65)(H2,53,66,67)/t38-/m0/s1
InChIKeyAKYXIDYJVSLOCT-LHEWISCISA-N
XLogP6.31
TPSA309.53 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds27
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001125.31
LogP ≤ 56.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [2-[tert-butyl-[(2S)-2-[2-[3-(butylamino)-4-phenoxy-5-sulfamoylbenzoyl]oxyacetyl]oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]amino]-2-oxoethyl] 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[tert-butyl-[(2S)-2-[2-[3-(butylamino)-4-phenoxy-5-sulfamoylbenzoyl]oxyacetyl]oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]amino]-2-oxoethyl] 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate?
The IUPAC name of [2-[tert-butyl-[(2S)-2-[2-[3-(butylamino)-4-phenoxy-5-sulfamoylbenzoyl]oxyacetyl]oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]amino]-2-oxoethyl] 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate (CID 155795942) is [2-[tert-butyl-[(2S)-2-[2-[3-(butylamino)-4-phenoxy-5-sulfamoylbenzoyl]oxyacetyl]oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]amino]-2-oxoethyl] 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate.
What is the SMILES notation for [2-[tert-butyl-[(2S)-2-[2-[3-(butylamino)-4-phenoxy-5-sulfamoylbenzoyl]oxyacetyl]oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]amino]-2-oxoethyl] 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate?
The canonical SMILES for [2-[tert-butyl-[(2S)-2-[2-[3-(butylamino)-4-phenoxy-5-sulfamoylbenzoyl]oxyacetyl]oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]amino]-2-oxoethyl] 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate is CCCCNc1cc(C(=O)OCC(=O)O[C@H](COc2nsnc2N2CCOCC2)CN(C(=O)COC(=O)c2cc(NCCCC)c(Oc3ccccc3)c(S(N)(=O)=O)c2)C(C)(C)C)cc(S(N)(=O)=O)c1Oc1ccccc1.
What is the InChIKey of [2-[tert-butyl-[(2S)-2-[2-[3-(butylamino)-4-phenoxy-5-sulfamoylbenzoyl]oxyacetyl]oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]amino]-2-oxoethyl] 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate?
The InChIKey is AKYXIDYJVSLOCT-LHEWISCISA-N. The full InChI is InChI=1S/C51H64N8O15S3/c1-6-8-20-54-39-26-34(28-41(76(52,64)65)45(39)73-36-16-12-10-13-17-36)49(62)70-32-43(60)59(51(3,4)5)30-38(31-69-48-47(56-75-57-48)58-22-24-68-25-23-58)72-44(61)33-71-50(63)35-27-40(55-21-9-7-2)46(42(29-35)77(53,66)67)74-37-18-14-11-15-19-37/h10-19,26-29,38,54-55H,6-9,20-25,30-33H2,1-5H3,(H2,52,64,65)(H2,53,66,67)/t38-/m0/s1.
What are the key properties of [2-[tert-butyl-[(2S)-2-[2-[3-(butylamino)-4-phenoxy-5-sulfamoylbenzoyl]oxyacetyl]oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]amino]-2-oxoethyl] 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate?
[2-[tert-butyl-[(2S)-2-[2-[3-(butylamino)-4-phenoxy-5-sulfamoylbenzoyl]oxyacetyl]oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]amino]-2-oxoethyl] 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate has a molecular weight of 1125.31 g/mol, XLogP of 6.31, 27 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[tert-butyl-[(2S)-2-[2-[3-(butylamino)-4-phenoxy-5-sulfamoylbenzoyl]oxyacetyl]oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]amino]-2-oxoethyl] 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate is sourced from PubChem (CID 155795942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).