ethyl (2S)-2-[7-tert-butyl-4,10-bis[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]-4-phenylbutanoate

C48H70N4O6 — CID 155007175

IUPACethyl (2S)-2-[7-tert-butyl-4,10-bis[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]-4-phenylbutanoate
SMILESCCOC(=O)[C@H](CCc1ccccc1)N1CCN([C@@H](CCc2ccccc2)C(=O)OCC)CCN(C(C)(C)C)CCN([C@@H](CCc2ccccc2)C(=O)OCC)CC1
InChIInChI=1S/C48H70N4O6/c1-7-56-45(53)42(28-25-39-19-13-10-14-20-39)49-31-33-50(43(46(54)57-8-2)29-26-40-21-15-11-16-22-40)35-37-52(48(4,5)6)38-36-51(34-32-49)44(47(55)58-9-3)30-27-41-23-17-12-18-24-41/h10-24,42-44H,7-9,25-38H2,1-6H3/t42-,43-,44-/m0/s1
InChIKeyLTQPEFTYFHOZNF-KJFLPAQCSA-N
MW799.11 g/mol
LogP6.70
Rot. Bonds18

About ethyl (2S)-2-[7-tert-butyl-4,10-bis[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]-4-phenylbutanoate

ethyl (2S)-2-[7-tert-butyl-4,10-bis[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]-4-phenylbutanoate (PubChem CID 155007175) has the molecular formula C48H70N4O6 and a molecular weight of 799.11 g/mol. Its IUPAC name is ethyl (2S)-2-[7-tert-butyl-4,10-bis[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[7-tert-butyl-4,10-bis[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]-4-phenylbutanoate
PubChem CID155007175
Molecular FormulaC48H70N4O6
Molecular Weight799.11 g/mol
Exact Mass798.53
IUPAC Nameethyl (2S)-2-[7-tert-butyl-4,10-bis[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]-4-phenylbutanoate
SMILESCCOC(=O)[C@H](CCc1ccccc1)N1CCN([C@@H](CCc2ccccc2)C(=O)OCC)CCN(C(C)(C)C)CCN([C@@H](CCc2ccccc2)C(=O)OCC)CC1
InChIInChI=1S/C48H70N4O6/c1-7-56-45(53)42(28-25-39-19-13-10-14-20-39)49-31-33-50(43(46(54)57-8-2)29-26-40-21-15-11-16-22-40)35-37-52(48(4,5)6)38-36-51(34-32-49)44(47(55)58-9-3)30-27-41-23-17-12-18-24-41/h10-24,42-44H,7-9,25-38H2,1-6H3/t42-,43-,44-/m0/s1
InChIKeyLTQPEFTYFHOZNF-KJFLPAQCSA-N
XLogP6.70
TPSA91.86 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.11
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-[7-tert-butyl-4,10-bis[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]-4-phenylbutanoate with MolForge

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Related Compounds

ethyl (2R)-2-morpholin-4-yl-4-phenylbutanoate
CID 97356994
ethyl (2R)-2-hydroxy-4-phenylbutanoate
CID 2733848
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CID 83042181
methyl 2-(1,4-diazepan-1-yl)-4-phenylbutanoate
CID 62879745
4-phenyl-2-(1,4,7,10-tetrazacyclododec-1-yl)butanoic acid
CID 141113240
ethyl 2-(4-benzylpiperidin-1-yl)-4-(1,3-dioxoisoindol-2-yl)butanoate
CID 10670476
ethyl 4-phenyl-2-(2,2,2-trifluoroethylamino)butanoate
CID 62879401
ethyl 2-[(4S)-4-methyl-2,5-dioxo-1,3-oxazolidin-3-yl]-4-phenylbutanoate
CID 58897697
2-(3-methylazetidin-1-yl)-4-phenylbutanoic acid
CID 114920814
ethyl (1-hydroxy-3-phenylpropyl) carbonate
CID 70451495
ethyl 3-morpholin-4-yl-5-phenylpentanoate
CID 64528218
ethyl 3-oxo-4-phenyl-2-(2-phenylethyl)butanoate
CID 139793390

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[7-tert-butyl-4,10-bis[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]-4-phenylbutanoate?
The IUPAC name of ethyl (2S)-2-[7-tert-butyl-4,10-bis[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]-4-phenylbutanoate (CID 155007175) is ethyl (2S)-2-[7-tert-butyl-4,10-bis[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]-4-phenylbutanoate.
What is the SMILES notation for ethyl (2S)-2-[7-tert-butyl-4,10-bis[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]-4-phenylbutanoate?
The canonical SMILES for ethyl (2S)-2-[7-tert-butyl-4,10-bis[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]-4-phenylbutanoate is CCOC(=O)[C@H](CCc1ccccc1)N1CCN([C@@H](CCc2ccccc2)C(=O)OCC)CCN(C(C)(C)C)CCN([C@@H](CCc2ccccc2)C(=O)OCC)CC1.
What is the InChIKey of ethyl (2S)-2-[7-tert-butyl-4,10-bis[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]-4-phenylbutanoate?
The InChIKey is LTQPEFTYFHOZNF-KJFLPAQCSA-N. The full InChI is InChI=1S/C48H70N4O6/c1-7-56-45(53)42(28-25-39-19-13-10-14-20-39)49-31-33-50(43(46(54)57-8-2)29-26-40-21-15-11-16-22-40)35-37-52(48(4,5)6)38-36-51(34-32-49)44(47(55)58-9-3)30-27-41-23-17-12-18-24-41/h10-24,42-44H,7-9,25-38H2,1-6H3/t42-,43-,44-/m0/s1.
What are the key properties of ethyl (2S)-2-[7-tert-butyl-4,10-bis[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]-4-phenylbutanoate?
ethyl (2S)-2-[7-tert-butyl-4,10-bis[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]-4-phenylbutanoate has a molecular weight of 799.11 g/mol, XLogP of 6.70, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[7-tert-butyl-4,10-bis[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]-4-phenylbutanoate is sourced from PubChem (CID 155007175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).