tert-butyl 2-(4-methylphenyl)-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetate

C37H64N4O8 — CID 170211429

IUPACtert-butyl 2-(4-methylphenyl)-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetate
SMILESCc1ccc(C(C(=O)OC(C)(C)C)N(CCNCC(=O)OC(C)(C)C)CCN(CCNCC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C37H64N4O8/c1-27-14-16-28(17-15-27)32(33(45)49-37(11,12)13)41(21-19-39-25-30(43)47-35(5,6)7)23-22-40(26-31(44)48-36(8,9)10)20-18-38-24-29(42)46-34(2,3)4/h14-17,32,38-39H,18-26H2,1-13H3
InChIKeyQMFAJBGYNQFNAI-UHFFFAOYSA-N
MW692.94 g/mol
LogP4.19
Rot. Bonds18

About tert-butyl 2-(4-methylphenyl)-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetate

tert-butyl 2-(4-methylphenyl)-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetate (PubChem CID 170211429) has the molecular formula C37H64N4O8 and a molecular weight of 692.94 g/mol. Its IUPAC name is tert-butyl 2-(4-methylphenyl)-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-(4-methylphenyl)-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetate
PubChem CID170211429
Molecular FormulaC37H64N4O8
Molecular Weight692.94 g/mol
Exact Mass692.47
IUPAC Nametert-butyl 2-(4-methylphenyl)-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetate
SMILESCc1ccc(C(C(=O)OC(C)(C)C)N(CCNCC(=O)OC(C)(C)C)CCN(CCNCC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C37H64N4O8/c1-27-14-16-28(17-15-27)32(33(45)49-37(11,12)13)41(21-19-39-25-30(43)47-35(5,6)7)23-22-40(26-31(44)48-36(8,9)10)20-18-38-24-29(42)46-34(2,3)4/h14-17,32,38-39H,18-26H2,1-13H3
InChIKeyQMFAJBGYNQFNAI-UHFFFAOYSA-N
XLogP4.19
TPSA135.74 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.94
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl 2-(4-methylphenyl)-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetate with MolForge

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Related Compounds

tert-butyl 2-[2-[(2-ethoxy-2-oxoethyl)-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]ethylamino]acetate
CID 139519561
tert-butyl 2-[2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethyl-[2-oxo-2-(propylamino)ethyl]amino]ethylamino]acetate
CID 170059250
tert-butyl 2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[methyl(prop-2-ynyl)amino]ethyl]amino]ethylamino]acetate
CID 145080952
ditert-butyl (2S)-2-[bis[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]butanedioate
CID 171651010
tert-butyl 2-[2-[methyl(propan-2-yl)amino]ethylamino]acetate
CID 62641218
methyl 2-[[2-(4-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propylamino]acetyl]amino]acetate
CID 18017152
methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate
CID 18015442
benzyl 3-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]butanoate
CID 70253619
tert-butyl N-[2-[[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate
CID 18017424
tert-butyl 2-[2-(3-methylphenyl)ethylamino]acetate
CID 62313916
ethyl 3-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate
CID 18009741
tert-butyl (2S)-2-amino-3-(4-methylphenyl)butanoate
CID 138660183

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-methylphenyl)-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetate?
The IUPAC name of tert-butyl 2-(4-methylphenyl)-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetate (CID 170211429) is tert-butyl 2-(4-methylphenyl)-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-(4-methylphenyl)-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetate?
The canonical SMILES for tert-butyl 2-(4-methylphenyl)-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetate is Cc1ccc(C(C(=O)OC(C)(C)C)N(CCNCC(=O)OC(C)(C)C)CCN(CCNCC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-(4-methylphenyl)-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetate?
The InChIKey is QMFAJBGYNQFNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H64N4O8/c1-27-14-16-28(17-15-27)32(33(45)49-37(11,12)13)41(21-19-39-25-30(43)47-35(5,6)7)23-22-40(26-31(44)48-36(8,9)10)20-18-38-24-29(42)46-34(2,3)4/h14-17,32,38-39H,18-26H2,1-13H3.
What are the key properties of tert-butyl 2-(4-methylphenyl)-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetate?
tert-butyl 2-(4-methylphenyl)-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetate has a molecular weight of 692.94 g/mol, XLogP of 4.19, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-methylphenyl)-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetate is sourced from PubChem (CID 170211429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).