tert-butyl N-[(3,5-ditert-butylphenyl)methyl]-N-[5-[[3-(3,5-dimethylanilino)-3-oxopropyl]amino]-5-oxopentyl]carbamate

C36H55N3O4 — CID 46221208

IUPACtert-butyl N-[(3,5-ditert-butylphenyl)methyl]-N-[5-[[3-(3,5-dimethylanilino)-3-oxopropyl]amino]-5-oxopentyl]carbamate
SMILESCc1cc(C)cc(NC(=O)CCNC(=O)CCCCN(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C36H55N3O4/c1-25-18-26(2)20-30(19-25)38-32(41)15-16-37-31(40)14-12-13-17-39(33(42)43-36(9,10)11)24-27-21-28(34(3,4)5)23-29(22-27)35(6,7)8/h18-23H,12-17,24H2,1-11H3,(H,37,40)(H,38,41)
InChIKeyPKYOXLYNVYKYSF-UHFFFAOYSA-N
MW593.85 g/mol
LogP7.95
Rot. Bonds11

About tert-butyl N-[(3,5-ditert-butylphenyl)methyl]-N-[5-[[3-(3,5-dimethylanilino)-3-oxopropyl]amino]-5-oxopentyl]carbamate

tert-butyl N-[(3,5-ditert-butylphenyl)methyl]-N-[5-[[3-(3,5-dimethylanilino)-3-oxopropyl]amino]-5-oxopentyl]carbamate (PubChem CID 46221208) has the molecular formula C36H55N3O4 and a molecular weight of 593.85 g/mol. Its IUPAC name is tert-butyl N-[(3,5-ditert-butylphenyl)methyl]-N-[5-[[3-(3,5-dimethylanilino)-3-oxopropyl]amino]-5-oxopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3,5-ditert-butylphenyl)methyl]-N-[5-[[3-(3,5-dimethylanilino)-3-oxopropyl]amino]-5-oxopentyl]carbamate
PubChem CID46221208
Molecular FormulaC36H55N3O4
Molecular Weight593.85 g/mol
Exact Mass593.42
IUPAC Nametert-butyl N-[(3,5-ditert-butylphenyl)methyl]-N-[5-[[3-(3,5-dimethylanilino)-3-oxopropyl]amino]-5-oxopentyl]carbamate
SMILESCc1cc(C)cc(NC(=O)CCNC(=O)CCCCN(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C36H55N3O4/c1-25-18-26(2)20-30(19-25)38-32(41)15-16-37-31(40)14-12-13-17-39(33(42)43-36(9,10)11)24-27-21-28(34(3,4)5)23-29(22-27)35(6,7)8/h18-23H,12-17,24H2,1-11H3,(H,37,40)(H,38,41)
InChIKeyPKYOXLYNVYKYSF-UHFFFAOYSA-N
XLogP7.95
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.85
LogP ≤ 57.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 22006392
tert-butyl N-[3-[3-(4-methoxyphenyl)propanoylamino]propyl]-N-[6-[3-[3-(4-methoxyphenyl)propanoylamino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl]carbamate
CID 86577062
tert-butyl N-[4-(2,5-dimethylanilino)-4-oxobutyl]-N-methylcarbamate
CID 60596780
tert-butyl N-[4-[(2-amino-6-fluoro-3-pyridinyl)amino]-4-oxobutyl]-N-[(3,5-dichlorophenyl)methyl]carbamate
CID 130474678
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CID 173312766
tert-butyl N-[(3,4-dihydroxyphenyl)methyl]-N-hexylcarbamate
CID 142731263
tert-butyl N-[3-[3-(2-hydroxyphenyl)propanoylamino]propyl]-N-[12-[3-[3-(2-hydroxyphenyl)propanoylamino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]dodecyl]carbamate
CID 73347887
methyl 6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,2-dimethylhexanoate
CID 59035591
N-(3,5-dimethylphenyl)-4-(ethylamino)butanamide
CID 67275978
methyl 4-[4-[(6-anilino-6-oxohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-hydroxyamino]-4-oxobut-2-enoate
CID 123588353
tert-butyl N-[(3-amino-5-methylphenyl)methyl]-N-propan-2-ylcarbamate
CID 69080435

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3,5-ditert-butylphenyl)methyl]-N-[5-[[3-(3,5-dimethylanilino)-3-oxopropyl]amino]-5-oxopentyl]carbamate?
The IUPAC name of tert-butyl N-[(3,5-ditert-butylphenyl)methyl]-N-[5-[[3-(3,5-dimethylanilino)-3-oxopropyl]amino]-5-oxopentyl]carbamate (CID 46221208) is tert-butyl N-[(3,5-ditert-butylphenyl)methyl]-N-[5-[[3-(3,5-dimethylanilino)-3-oxopropyl]amino]-5-oxopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3,5-ditert-butylphenyl)methyl]-N-[5-[[3-(3,5-dimethylanilino)-3-oxopropyl]amino]-5-oxopentyl]carbamate?
The canonical SMILES for tert-butyl N-[(3,5-ditert-butylphenyl)methyl]-N-[5-[[3-(3,5-dimethylanilino)-3-oxopropyl]amino]-5-oxopentyl]carbamate is Cc1cc(C)cc(NC(=O)CCNC(=O)CCCCN(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[(3,5-ditert-butylphenyl)methyl]-N-[5-[[3-(3,5-dimethylanilino)-3-oxopropyl]amino]-5-oxopentyl]carbamate?
The InChIKey is PKYOXLYNVYKYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H55N3O4/c1-25-18-26(2)20-30(19-25)38-32(41)15-16-37-31(40)14-12-13-17-39(33(42)43-36(9,10)11)24-27-21-28(34(3,4)5)23-29(22-27)35(6,7)8/h18-23H,12-17,24H2,1-11H3,(H,37,40)(H,38,41).
What are the key properties of tert-butyl N-[(3,5-ditert-butylphenyl)methyl]-N-[5-[[3-(3,5-dimethylanilino)-3-oxopropyl]amino]-5-oxopentyl]carbamate?
tert-butyl N-[(3,5-ditert-butylphenyl)methyl]-N-[5-[[3-(3,5-dimethylanilino)-3-oxopropyl]amino]-5-oxopentyl]carbamate has a molecular weight of 593.85 g/mol, XLogP of 7.95, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3,5-ditert-butylphenyl)methyl]-N-[5-[[3-(3,5-dimethylanilino)-3-oxopropyl]amino]-5-oxopentyl]carbamate is sourced from PubChem (CID 46221208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).