tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate

C32H47N3O5 — CID 18014674

IUPACtert-butyl N-[1-[[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate
SMILESCCCCCCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1ccc(CC)cc1
InChIInChI=1S/C32H47N3O5/c1-8-10-11-12-13-22-35(30(37)23(3)33-31(38)40-32(4,5)6)28(25-16-14-24(9-2)15-17-25)29(36)34-26-18-20-27(39-7)21-19-26/h14-21,23,28H,8-13,22H2,1-7H3,(H,33,38)(H,34,36)
InChIKeyFAVKRBHWGDNQTH-UHFFFAOYSA-N
MW553.74 g/mol
LogP6.65
Rot. Bonds14

About tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 18014674) has the molecular formula C32H47N3O5 and a molecular weight of 553.74 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate
PubChem CID18014674
Molecular FormulaC32H47N3O5
Molecular Weight553.74 g/mol
Exact Mass553.35
IUPAC Nametert-butyl N-[1-[[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate
SMILESCCCCCCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1ccc(CC)cc1
InChIInChI=1S/C32H47N3O5/c1-8-10-11-12-13-22-35(30(37)23(3)33-31(38)40-32(4,5)6)28(25-16-14-24(9-2)15-17-25)29(36)34-26-18-20-27(39-7)21-19-26/h14-21,23,28H,8-13,22H2,1-7H3,(H,33,38)(H,34,36)
InChIKeyFAVKRBHWGDNQTH-UHFFFAOYSA-N
XLogP6.65
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.74
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate
CID 18014689
tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate
CID 18014974
tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18059134
tert-butyl N-[1-[heptyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18043084
tert-butyl N-[1-[[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate
CID 18014839
methyl 2-[[2-(4-ethylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate
CID 18014677
tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate
CID 18014094
tert-butyl N-[1-[[2-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate
CID 18014095
tert-butyl N-[1-[butan-2-yl-[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18013249
tert-butyl N-[1-[butyl-[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18210356
tert-butyl N-[1-[cyclopropyl-[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18010969
tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-hexylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18042619

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate (CID 18014674) is tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate is CCCCCCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1ccc(CC)cc1.
What is the InChIKey of tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is FAVKRBHWGDNQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N3O5/c1-8-10-11-12-13-22-35(30(37)23(3)33-31(38)40-32(4,5)6)28(25-16-14-24(9-2)15-17-25)29(36)34-26-18-20-27(39-7)21-19-26/h14-21,23,28H,8-13,22H2,1-7H3,(H,33,38)(H,34,36).
What are the key properties of tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 553.74 g/mol, XLogP of 6.65, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18014674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).