tert-butyl 2-[benzyl-[2-[[2-[benzyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate

C48H70N4O8 — CID 58922152

IUPACtert-butyl 2-[benzyl-[2-[[2-[benzyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(CCN(CC(=O)OC(C)(C)C)CC(Cc1ccc(NC(=O)OC(C)(C)C)cc1)N(CC(=O)OC(C)(C)C)Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C48H70N4O8/c1-45(2,3)57-41(53)33-50(30-37-19-15-13-16-20-37)27-28-51(34-42(54)58-46(4,5)6)32-40(29-36-23-25-39(26-24-36)49-44(56)60-48(10,11)12)52(31-38-21-17-14-18-22-38)35-43(55)59-47(7,8)9/h13-26,40H,27-35H2,1-12H3,(H,49,56)
InChIKeyXTZBMEVZRZQDFP-UHFFFAOYSA-N
MW831.11 g/mol
LogP8.28
Rot. Bonds19

About tert-butyl 2-[benzyl-[2-[[2-[benzyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate

tert-butyl 2-[benzyl-[2-[[2-[benzyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate (PubChem CID 58922152) has the molecular formula C48H70N4O8 and a molecular weight of 831.11 g/mol. Its IUPAC name is tert-butyl 2-[benzyl-[2-[[2-[benzyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[benzyl-[2-[[2-[benzyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate
PubChem CID58922152
Molecular FormulaC48H70N4O8
Molecular Weight831.11 g/mol
Exact Mass830.52
IUPAC Nametert-butyl 2-[benzyl-[2-[[2-[benzyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(CCN(CC(=O)OC(C)(C)C)CC(Cc1ccc(NC(=O)OC(C)(C)C)cc1)N(CC(=O)OC(C)(C)C)Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C48H70N4O8/c1-45(2,3)57-41(53)33-50(30-37-19-15-13-16-20-37)27-28-51(34-42(54)58-46(4,5)6)32-40(29-36-23-25-39(26-24-36)49-44(56)60-48(10,11)12)52(31-38-21-17-14-18-22-38)35-43(55)59-47(7,8)9/h13-26,40H,27-35H2,1-12H3,(H,49,56)
InChIKeyXTZBMEVZRZQDFP-UHFFFAOYSA-N
XLogP8.28
TPSA126.95 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500831.11
LogP ≤ 58.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[benzyl-[2-[[2-[benzyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate with MolForge

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Related Compounds

2-[2-[[1-[carboxymethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-(2-oxo-2-phenylmethoxyethoxy)phenyl]propan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid
CID 67737067
tert-butyl 2-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-ethoxyphenyl)propyl]amino]acetate
CID 54114553
tert-butyl 2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
CID 45101145
2-[2-[[1-[carboxymethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-[3-(phenylmethoxycarbonylamino)propoxy]phenyl]propan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid
CID 67737026
3-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]amino]propanoic acid
CID 170914560
tert-butyl 2-[[1-[2-[(4,4-dimethyl-2-oxopentyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propan-2-yl]amino]acetate
CID 58922141
tert-butyl 2-[[(2R)-1-cyano-3-phenylpropan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
CID 140765310
tert-butyl N-[4-(2,2-difluoroethyl)phenyl]carbamate
CID 122648326
tert-butyl N-[4-[(2-phenylacetyl)amino]phenyl]carbamate
CID 54013674
tert-butyl 2-[benzyl-[(2R,3R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]acetate
CID 163246300
tert-butyl 2-[[1-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]acetate
CID 70255945
chloromethyl 2-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
CID 165439269

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[benzyl-[2-[[2-[benzyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate?
The IUPAC name of tert-butyl 2-[benzyl-[2-[[2-[benzyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate (CID 58922152) is tert-butyl 2-[benzyl-[2-[[2-[benzyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[benzyl-[2-[[2-[benzyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[benzyl-[2-[[2-[benzyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate is CC(C)(C)OC(=O)CN(CCN(CC(=O)OC(C)(C)C)CC(Cc1ccc(NC(=O)OC(C)(C)C)cc1)N(CC(=O)OC(C)(C)C)Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of tert-butyl 2-[benzyl-[2-[[2-[benzyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate?
The InChIKey is XTZBMEVZRZQDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H70N4O8/c1-45(2,3)57-41(53)33-50(30-37-19-15-13-16-20-37)27-28-51(34-42(54)58-46(4,5)6)32-40(29-36-23-25-39(26-24-36)49-44(56)60-48(10,11)12)52(31-38-21-17-14-18-22-38)35-43(55)59-47(7,8)9/h13-26,40H,27-35H2,1-12H3,(H,49,56).
What are the key properties of tert-butyl 2-[benzyl-[2-[[2-[benzyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate?
tert-butyl 2-[benzyl-[2-[[2-[benzyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate has a molecular weight of 831.11 g/mol, XLogP of 8.28, 19 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[benzyl-[2-[[2-[benzyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate is sourced from PubChem (CID 58922152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).