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

C42H66N4O8 — CID 86577062

IUPACtert-butyl N-[3-[3-(4-methoxyphenyl)propanoylamino]propyl]-N-[6-[3-[3-(4-methoxyphenyl)propanoylamino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl]carbamate
SMILESCOc1ccc(CCC(=O)NCCCN(CCCCCCN(CCCNC(=O)CCc2ccc(OC)cc2)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C42H66N4O8/c1-41(2,3)53-39(49)45(31-13-27-43-37(47)25-19-33-15-21-35(51-7)22-16-33)29-11-9-10-12-30-46(40(50)54-42(4,5)6)32-14-28-44-38(48)26-20-34-17-23-36(52-8)24-18-34/h15-18,21-24H,9-14,19-20,25-32H2,1-8H3,(H,43,47)(H,44,48)
InChIKeyVFFTUVIYBFFLJI-UHFFFAOYSA-N
MW755.01 g/mol
LogP7.32
Rot. Bonds23

About 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

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 (PubChem CID 86577062) has the molecular formula C42H66N4O8 and a molecular weight of 755.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl N-[3-[3-(4-methoxyphenyl)propanoylamino]propyl]-N-[6-[3-[3-(4-methoxyphenyl)propanoylamino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl]carbamate
PubChem CID86577062
Molecular FormulaC42H66N4O8
Molecular Weight755.01 g/mol
Exact Mass754.49
IUPAC Nametert-butyl N-[3-[3-(4-methoxyphenyl)propanoylamino]propyl]-N-[6-[3-[3-(4-methoxyphenyl)propanoylamino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl]carbamate
SMILESCOc1ccc(CCC(=O)NCCCN(CCCCCCN(CCCNC(=O)CCc2ccc(OC)cc2)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C42H66N4O8/c1-41(2,3)53-39(49)45(31-13-27-43-37(47)25-19-33-15-21-35(51-7)22-16-33)29-11-9-10-12-30-46(40(50)54-42(4,5)6)32-14-28-44-38(48)26-20-34-17-23-36(52-8)24-18-34/h15-18,21-24H,9-14,19-20,25-32H2,1-8H3,(H,43,47)(H,44,48)
InChIKeyVFFTUVIYBFFLJI-UHFFFAOYSA-N
XLogP7.32
TPSA135.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.01
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

3-(4-methoxyphenyl)-N-[8-[3-(4-methoxyphenyl)propanoylamino]octyl]propanamide
CID 4661025
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
tert-butyl N-[3-[[2-(2,5-dimethoxyphenyl)acetyl]amino]propyl]-N-[6-[3-[[2-(2,5-dimethoxyphenyl)acetyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl]carbamate
CID 86577011
tert-butyl N-[5-(4-methoxyphenyl)pentyl]carbamate
CID 11716285
tert-butyl N-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-N-[2-oxo-2-(2-phenylethylamino)ethyl]carbamate
CID 10742955
N-(5-bromopentyl)-3-(4-methoxyphenyl)propanamide
CID 107321632
N-(3-bromopropyl)-3-(4-methoxyphenyl)propanamide
CID 43133571
N-[2-[di(propan-2-yl)amino]ethyl]-3-(4-methoxyphenyl)propanamide
CID 78798639
N-(3-aminopropyl)-6-(4-methoxyphenyl)hexanamide;hydrochloride
CID 119406247
3-(4-methoxyphenyl)-N-[3-[4-[3-[3-(4-methoxyphenyl)propanoylamino]propyl]piperazin-1-yl]propyl]propanamide
CID 4085805
4-hydroxy-N-[2-(4-methoxyphenyl)ethyl]butanamide
CID 79017762
N-(3-acetamidopropyl)-5-(4-methoxyphenyl)pentanamide
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CCC(=O)NCCCN(CCCCCCN(CCCNC(=O)CCc2ccc(OC)cc2)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of 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?
The InChIKey is VFFTUVIYBFFLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H66N4O8/c1-41(2,3)53-39(49)45(31-13-27-43-37(47)25-19-33-15-21-35(51-7)22-16-33)29-11-9-10-12-30-46(40(50)54-42(4,5)6)32-14-28-44-38(48)26-20-34-17-23-36(52-8)24-18-34/h15-18,21-24H,9-14,19-20,25-32H2,1-8H3,(H,43,47)(H,44,48).
What are the key properties of 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?
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 has a molecular weight of 755.01 g/mol, XLogP of 7.32, 23 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 86577062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).