tert-butyl 2-[3-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propyl]-10-[(2-methylpropan-2-yl)oxycarbonyl-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]ethylamino]amino]decanoate

C46H74N4O8 — CID 22366177

IUPACtert-butyl 2-[3-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propyl]-10-[(2-methylpropan-2-yl)oxycarbonyl-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]ethylamino]amino]decanoate
SMILESCC(C)(C)OC(=O)C(CCCCCCCCN(NCCN(C(=O)OC(C)(C)C)c1ccccc1)C(=O)OC(C)(C)C)CCCN(C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C46H74N4O8/c1-43(2,3)55-39(51)36(27-25-33-48(37-28-20-17-21-29-37)40(52)56-44(4,5)6)26-19-15-13-14-16-24-34-50(42(54)58-46(10,11)12)47-32-35-49(38-30-22-18-23-31-38)41(53)57-45(7,8)9/h17-18,20-23,28-31,36,47H,13-16,19,24-27,32-35H2,1-12H3
InChIKeyPDLMZXVVWMYRHE-UHFFFAOYSA-N
MW811.12 g/mol
LogP11.08
Rot. Bonds20

About tert-butyl 2-[3-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propyl]-10-[(2-methylpropan-2-yl)oxycarbonyl-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]ethylamino]amino]decanoate

tert-butyl 2-[3-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propyl]-10-[(2-methylpropan-2-yl)oxycarbonyl-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]ethylamino]amino]decanoate (PubChem CID 22366177) has the molecular formula C46H74N4O8 and a molecular weight of 811.12 g/mol. Its IUPAC name is tert-butyl 2-[3-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propyl]-10-[(2-methylpropan-2-yl)oxycarbonyl-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]ethylamino]amino]decanoate.

Molecular Properties

Compound Nametert-butyl 2-[3-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propyl]-10-[(2-methylpropan-2-yl)oxycarbonyl-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]ethylamino]amino]decanoate
PubChem CID22366177
Molecular FormulaC46H74N4O8
Molecular Weight811.12 g/mol
Exact Mass810.55
IUPAC Nametert-butyl 2-[3-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propyl]-10-[(2-methylpropan-2-yl)oxycarbonyl-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]ethylamino]amino]decanoate
SMILESCC(C)(C)OC(=O)C(CCCCCCCCN(NCCN(C(=O)OC(C)(C)C)c1ccccc1)C(=O)OC(C)(C)C)CCCN(C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C46H74N4O8/c1-43(2,3)55-39(51)36(27-25-33-48(37-28-20-17-21-29-37)40(52)56-44(4,5)6)26-19-15-13-14-16-24-34-50(42(54)58-46(10,11)12)47-32-35-49(38-30-22-18-23-31-38)41(53)57-45(7,8)9/h17-18,20-23,28-31,36,47H,13-16,19,24-27,32-35H2,1-12H3
InChIKeyPDLMZXVVWMYRHE-UHFFFAOYSA-N
XLogP11.08
TPSA126.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.12
LogP ≤ 511.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[3-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propyl]-10-[(2-methylpropan-2-yl)oxycarbonyl-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]ethylamino]amino]decanoate with MolForge

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Related Compounds

tert-butyl N-hexyl-N-phenylcarbamate
CID 135064745
tert-butyl N-octadecyl-N-phenylcarbamate
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tert-butyl N-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-N-phenylcarbamate
CID 67539980
tert-butyl N-phenyl-N-(3-trimethoxysilylpropyl)carbamate
CID 19019620
tert-butyl N-(2-aminoethyl)-N-phenylcarbamate;N'-phenylethane-1,2-diamine
CID 174804063
methyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-phenylcarbamate
CID 155963850
tert-butyl N-[2-(2,2,3,3,3-pentafluoropropoxycarbonylamino)ethyl]-N-phenylcarbamate
CID 54397769
ethyl N-(6-methylheptyl)-N-phenylcarbamate
CID 163979854
tert-butyl N-(2-hydroxypropyl)-N-phenylcarbamate
CID 102052832
benzyl 4-[4-bromo-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]butanoate
CID 140557746
tert-butyl N-[(3-methylphenyl)methyl]-N-phenylcarbamate
CID 143695884
tert-butyl N-butyl-N-(3-hydroxyphenyl)carbamate
CID 125116625

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propyl]-10-[(2-methylpropan-2-yl)oxycarbonyl-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]ethylamino]amino]decanoate?
The IUPAC name of tert-butyl 2-[3-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propyl]-10-[(2-methylpropan-2-yl)oxycarbonyl-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]ethylamino]amino]decanoate (CID 22366177) is tert-butyl 2-[3-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propyl]-10-[(2-methylpropan-2-yl)oxycarbonyl-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]ethylamino]amino]decanoate.
What is the SMILES notation for tert-butyl 2-[3-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propyl]-10-[(2-methylpropan-2-yl)oxycarbonyl-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]ethylamino]amino]decanoate?
The canonical SMILES for tert-butyl 2-[3-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propyl]-10-[(2-methylpropan-2-yl)oxycarbonyl-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]ethylamino]amino]decanoate is CC(C)(C)OC(=O)C(CCCCCCCCN(NCCN(C(=O)OC(C)(C)C)c1ccccc1)C(=O)OC(C)(C)C)CCCN(C(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl 2-[3-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propyl]-10-[(2-methylpropan-2-yl)oxycarbonyl-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]ethylamino]amino]decanoate?
The InChIKey is PDLMZXVVWMYRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H74N4O8/c1-43(2,3)55-39(51)36(27-25-33-48(37-28-20-17-21-29-37)40(52)56-44(4,5)6)26-19-15-13-14-16-24-34-50(42(54)58-46(10,11)12)47-32-35-49(38-30-22-18-23-31-38)41(53)57-45(7,8)9/h17-18,20-23,28-31,36,47H,13-16,19,24-27,32-35H2,1-12H3.
What are the key properties of tert-butyl 2-[3-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propyl]-10-[(2-methylpropan-2-yl)oxycarbonyl-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]ethylamino]amino]decanoate?
tert-butyl 2-[3-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propyl]-10-[(2-methylpropan-2-yl)oxycarbonyl-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]ethylamino]amino]decanoate has a molecular weight of 811.12 g/mol, XLogP of 11.08, 20 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propyl]-10-[(2-methylpropan-2-yl)oxycarbonyl-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]ethylamino]amino]decanoate is sourced from PubChem (CID 22366177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).