tert-butyl 4-[2-[[5-[4-[5-[[(2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-phenylacetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxo-1-phenylethyl]piperazine-1-carboxylate

C42H56N10O6S2 — CID 145168259

IUPACtert-butyl 4-[2-[[5-[4-[5-[[(2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-phenylacetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxo-1-phenylethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(C(=O)Nc2nnc(CCCCc3nnc(NC(=O)[C@H](c4ccccc4)N4CCN(C(=O)OC(C)(C)C)CC4)s3)s2)c2ccccc2)CC1
InChIInChI=1S/C42H56N10O6S2/c1-41(2,3)57-39(55)51-25-21-49(22-26-51)33(29-15-9-7-10-16-29)35(53)43-37-47-45-31(59-37)19-13-14-20-32-46-48-38(60-32)44-36(54)34(30-17-11-8-12-18-30)50-23-27-52(28-24-50)40(56)58-42(4,5)6/h7-12,15-18,33-34H,13-14,19-28H2,1-6H3,(H,43,47,53)(H,44,48,54)/t33-,34?/m0/s1
InChIKeyUBENUOPWYBSEDI-CDRRMRQFSA-N
MW861.11 g/mol
LogP6.42
Rot. Bonds13

About tert-butyl 4-[2-[[5-[4-[5-[[(2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-phenylacetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxo-1-phenylethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[[5-[4-[5-[[(2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-phenylacetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxo-1-phenylethyl]piperazine-1-carboxylate (PubChem CID 145168259) has the molecular formula C42H56N10O6S2 and a molecular weight of 861.11 g/mol. Its IUPAC name is tert-butyl 4-[2-[[5-[4-[5-[[(2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-phenylacetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxo-1-phenylethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[5-[4-[5-[[(2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-phenylacetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxo-1-phenylethyl]piperazine-1-carboxylate
PubChem CID145168259
Molecular FormulaC42H56N10O6S2
Molecular Weight861.11 g/mol
Exact Mass860.38
IUPAC Nametert-butyl 4-[2-[[5-[4-[5-[[(2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-phenylacetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxo-1-phenylethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(C(=O)Nc2nnc(CCCCc3nnc(NC(=O)[C@H](c4ccccc4)N4CCN(C(=O)OC(C)(C)C)CC4)s3)s2)c2ccccc2)CC1
InChIInChI=1S/C42H56N10O6S2/c1-41(2,3)57-39(55)51-25-21-49(22-26-51)33(29-15-9-7-10-16-29)35(53)43-37-47-45-31(59-37)19-13-14-20-32-46-48-38(60-32)44-36(54)34(30-17-11-8-12-18-30)50-23-27-52(28-24-50)40(56)58-42(4,5)6/h7-12,15-18,33-34H,13-14,19-28H2,1-6H3,(H,43,47,53)(H,44,48,54)/t33-,34?/m0/s1
InChIKeyUBENUOPWYBSEDI-CDRRMRQFSA-N
XLogP6.42
TPSA175.32 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500861.11
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[2-[[5-[4-[5-[[(2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-phenylacetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxo-1-phenylethyl]piperazine-1-carboxylate with MolForge

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Related Compounds

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-phenyl-2-thiomorpholin-4-ylacetamide
CID 47074211
(2R)-2-methoxy-N-[5-[4-[5-[(2-methoxy-2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 134302619
tert-butyl 4-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)piperazine-1-carboxylate
CID 60587742
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2,2-diphenylacetamide
CID 5040744
[3-[[5-[4-[5-[[3-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-2-phenylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxo-2-phenylpropyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 146174604
tert-butyl 4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperazine-1-carboxylate
CID 176899157
2-amino-N-[5-[4-[5-(2-amino-2-phenylacetyl)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 123326629
tert-butyl 4-[(1R)-2-amino-1-phenylethyl]piperazine-1-carboxylate
CID 51623312
tert-butyl 4-[1-(4-fluorophenyl)-2-(4-methylanilino)-2-oxoethyl]piperazine-1-carboxylate
CID 171716497
tert-butyl 4-(3-hydroxy-1-phenylpropyl)piperazine-1-carboxylate
CID 142661174
tert-butyl 4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]piperazine-1-carboxylate
CID 56516870
2-methyl-N-[5-[4-[5-[(2-methyl-2-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide
CID 90165486

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[5-[4-[5-[[(2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-phenylacetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxo-1-phenylethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[5-[4-[5-[[(2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-phenylacetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxo-1-phenylethyl]piperazine-1-carboxylate (CID 145168259) is tert-butyl 4-[2-[[5-[4-[5-[[(2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-phenylacetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxo-1-phenylethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[5-[4-[5-[[(2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-phenylacetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxo-1-phenylethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[5-[4-[5-[[(2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-phenylacetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxo-1-phenylethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(C(=O)Nc2nnc(CCCCc3nnc(NC(=O)[C@H](c4ccccc4)N4CCN(C(=O)OC(C)(C)C)CC4)s3)s2)c2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-[2-[[5-[4-[5-[[(2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-phenylacetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxo-1-phenylethyl]piperazine-1-carboxylate?
The InChIKey is UBENUOPWYBSEDI-CDRRMRQFSA-N. The full InChI is InChI=1S/C42H56N10O6S2/c1-41(2,3)57-39(55)51-25-21-49(22-26-51)33(29-15-9-7-10-16-29)35(53)43-37-47-45-31(59-37)19-13-14-20-32-46-48-38(60-32)44-36(54)34(30-17-11-8-12-18-30)50-23-27-52(28-24-50)40(56)58-42(4,5)6/h7-12,15-18,33-34H,13-14,19-28H2,1-6H3,(H,43,47,53)(H,44,48,54)/t33-,34?/m0/s1.
What are the key properties of tert-butyl 4-[2-[[5-[4-[5-[[(2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-phenylacetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxo-1-phenylethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[[5-[4-[5-[[(2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-phenylacetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxo-1-phenylethyl]piperazine-1-carboxylate has a molecular weight of 861.11 g/mol, XLogP of 6.42, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[5-[4-[5-[[(2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-phenylacetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxo-1-phenylethyl]piperazine-1-carboxylate is sourced from PubChem (CID 145168259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).