tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C27H35N3O6 — CID 18032614

IUPACtert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESC=Cc1cccc(C(C(=O)Nc2ccc(OC)cc2)N(CC)C(=O)C(CO)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C27H35N3O6/c1-7-18-10-9-11-19(16-18)23(24(32)28-20-12-14-21(35-6)15-13-20)30(8-2)25(33)22(17-31)29-26(34)36-27(3,4)5/h7,9-16,22-23,31H,1,8,17H2,2-6H3,(H,28,32)(H,29,34)
InChIKeyNIECZJXQUBRFJA-UHFFFAOYSA-N
MW497.59 g/mol
LogP3.75
Rot. Bonds10

About tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 18032614) has the molecular formula C27H35N3O6 and a molecular weight of 497.59 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
PubChem CID18032614
Molecular FormulaC27H35N3O6
Molecular Weight497.59 g/mol
Exact Mass497.25
IUPAC Nametert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESC=Cc1cccc(C(C(=O)Nc2ccc(OC)cc2)N(CC)C(=O)C(CO)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C27H35N3O6/c1-7-18-10-9-11-19(16-18)23(24(32)28-20-12-14-21(35-6)15-13-20)30(8-2)25(33)22(17-31)29-26(34)36-27(3,4)5/h7,9-16,22-23,31H,1,8,17H2,2-6H3,(H,28,32)(H,29,34)
InChIKeyNIECZJXQUBRFJA-UHFFFAOYSA-N
XLogP3.75
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18034321
tert-butyl N-[4-amino-1-[butyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18052849
tert-butyl N-[1-[cyanomethyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18044584
tert-butyl N-[4-amino-1-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18053989
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032606
tert-butyl N-[5-amino-1-[butyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18064249
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032607
tert-butyl N-[1-[ethyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18043954
tert-butyl N-[5-amino-1-[cyanomethyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18061684
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18066529
tert-butyl N-[1-[ethyl-[1-(3-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032551
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18043159

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 18032614) is tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate is C=Cc1cccc(C(C(=O)Nc2ccc(OC)cc2)N(CC)C(=O)C(CO)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The InChIKey is NIECZJXQUBRFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O6/c1-7-18-10-9-11-19(16-18)23(24(32)28-20-12-14-21(35-6)15-13-20)30(8-2)25(33)22(17-31)29-26(34)36-27(3,4)5/h7,9-16,22-23,31H,1,8,17H2,2-6H3,(H,28,32)(H,29,34).
What are the key properties of tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 497.59 g/mol, XLogP of 3.75, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18032614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).