tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

C33H41N3O5 — CID 18213026

IUPACtert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCCN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1cc(C)ccc1C
InChIInChI=1S/C33H41N3O5/c1-8-36(31(38)28(21-24-12-10-9-11-13-24)35-32(39)41-33(4,5)6)29(27-20-22(2)14-15-23(27)3)30(37)34-25-16-18-26(40-7)19-17-25/h9-20,28-29H,8,21H2,1-7H3,(H,34,37)(H,35,39)
InChIKeyPVDXMXUCQMQZGC-UHFFFAOYSA-N
MW559.71 g/mol
LogP5.98
Rot. Bonds10

About tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 18213026) has the molecular formula C33H41N3O5 and a molecular weight of 559.71 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID18213026
Molecular FormulaC33H41N3O5
Molecular Weight559.71 g/mol
Exact Mass559.30
IUPAC Nametert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCCN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1cc(C)ccc1C
InChIInChI=1S/C33H41N3O5/c1-8-36(31(38)28(21-24-12-10-9-11-13-24)35-32(39)41-33(4,5)6)29(27-20-22(2)14-15-23(27)3)30(37)34-25-16-18-26(40-7)19-17-25/h9-20,28-29H,8,21H2,1-7H3,(H,34,37)(H,35,39)
InChIKeyPVDXMXUCQMQZGC-UHFFFAOYSA-N
XLogP5.98
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.71
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethylamino]-1-oxopropan-2-yl]carbamate
CID 18009934
tert-butyl N-[1-[2-hydroxyethyl-[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18214226
tert-butyl N-[1-[ethyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18066739
tert-butyl N-[1-[2-hydroxyethyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18214256
tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18218066
tert-butyl N-[1-[[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18214826
tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18213791
tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18211028
tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-heptylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18212168
tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18217826
tert-butyl N-[1-[cyanomethyl-[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18056104
tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18213836

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 18213026) is tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is CCN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1cc(C)ccc1C.
What is the InChIKey of tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is PVDXMXUCQMQZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O5/c1-8-36(31(38)28(21-24-12-10-9-11-13-24)35-32(39)41-33(4,5)6)29(27-20-22(2)14-15-23(27)3)30(37)34-25-16-18-26(40-7)19-17-25/h9-20,28-29H,8,21H2,1-7H3,(H,34,37)(H,35,39).
What are the key properties of tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 559.71 g/mol, XLogP of 5.98, 10 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-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 18213026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).