tert-butyl 2-[[(1S,2S)-2-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate

C42H75N3O10 — CID 54539679

IUPACtert-butyl 2-[[(1S,2S)-2-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)[C@H]1CCCC[C@@H]1N(CC(=O)OC(C)(C)C)[C@H]1CCCC[C@@H]1N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
InChIInChI=1S/C42H75N3O10/c1-38(2,3)51-33(46)24-43(25-34(47)52-39(4,5)6)29-20-16-18-22-31(29)45(28-37(50)55-42(13,14)15)32-23-19-17-21-30(32)44(26-35(48)53-40(7,8)9)27-36(49)54-41(10,11)12/h29-32H,16-28H2,1-15H3/t29-,30-,31-,32-/m0/s1
InChIKeyZCGONBICWOJQKT-YDPTYEFTSA-N
MW782.07 g/mol
LogP6.22
Rot. Bonds14

About tert-butyl 2-[[(1S,2S)-2-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate

tert-butyl 2-[[(1S,2S)-2-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate (PubChem CID 54539679) has the molecular formula C42H75N3O10 and a molecular weight of 782.07 g/mol. Its IUPAC name is tert-butyl 2-[[(1S,2S)-2-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[(1S,2S)-2-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
PubChem CID54539679
Molecular FormulaC42H75N3O10
Molecular Weight782.07 g/mol
Exact Mass781.55
IUPAC Nametert-butyl 2-[[(1S,2S)-2-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)[C@H]1CCCC[C@@H]1N(CC(=O)OC(C)(C)C)[C@H]1CCCC[C@@H]1N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
InChIInChI=1S/C42H75N3O10/c1-38(2,3)51-33(46)24-43(25-34(47)52-39(4,5)6)29-20-16-18-22-31(29)45(28-37(50)55-42(13,14)15)32-23-19-17-21-30(32)44(26-35(48)53-40(7,8)9)27-36(49)54-41(10,11)12/h29-32H,16-28H2,1-15H3/t29-,30-,31-,32-/m0/s1
InChIKeyZCGONBICWOJQKT-YDPTYEFTSA-N
XLogP6.22
TPSA141.22 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500782.07
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[[(1S,2S)-2-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-[cyclopentyl(ethyl)amino]acetate
CID 137320187
2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[(1S,2S)-2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]cyclohexyl]amino]acetic acid
CID 132504331
tert-butyl 2-[[(1R,2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[(2-hydroxy-5-nitrophenyl)methyl]amino]acetate
CID 90273172
tert-butyl 2-[8-azabicyclo[3.2.1]octan-3-yl(ethyl)amino]acetate
CID 61230595
tert-butyl 2-[methyl(oxetan-3-yl)amino]acetate
CID 163286790
tert-butyl 2-[(3-aminocyclobutyl)-ethylamino]acetate
CID 86775203
tert-butyl 2-[cyclopentyl-(2-methyl-3-sulfanylpropanoyl)amino]acetate
CID 13469597
tert-butyl 3-[methyl-(2-methylcyclohexyl)amino]propanoate
CID 115884818
tert-butyl 2-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]acetate
CID 61232424
ethyl 2-[(2-ethoxy-2-oxoethyl)-(2-methylcyclohexyl)amino]acetate
CID 171623835
tert-butyl 2-[amino(methyl)amino]acetate
CID 11805056
tert-butyl 2-[[(2R)-2-hydroxypropyl]-piperidin-4-ylamino]acetate
CID 69373448

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(1S,2S)-2-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[(1S,2S)-2-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate (CID 54539679) is tert-butyl 2-[[(1S,2S)-2-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[(1S,2S)-2-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[(1S,2S)-2-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate is CC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)[C@H]1CCCC[C@@H]1N(CC(=O)OC(C)(C)C)[C@H]1CCCC[C@@H]1N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[(1S,2S)-2-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?
The InChIKey is ZCGONBICWOJQKT-YDPTYEFTSA-N. The full InChI is InChI=1S/C42H75N3O10/c1-38(2,3)51-33(46)24-43(25-34(47)52-39(4,5)6)29-20-16-18-22-31(29)45(28-37(50)55-42(13,14)15)32-23-19-17-21-30(32)44(26-35(48)53-40(7,8)9)27-36(49)54-41(10,11)12/h29-32H,16-28H2,1-15H3/t29-,30-,31-,32-/m0/s1.
What are the key properties of tert-butyl 2-[[(1S,2S)-2-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?
tert-butyl 2-[[(1S,2S)-2-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate has a molecular weight of 782.07 g/mol, XLogP of 6.22, 14 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(1S,2S)-2-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate is sourced from PubChem (CID 54539679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).