tert-butyl N-[2-[[2-(2-methylanilino)-2-oxo-1-phenylethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate

C29H41N3O4 — CID 18019935

IUPACtert-butyl N-[2-[[2-(2-methylanilino)-2-oxo-1-phenylethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate
SMILESCc1ccccc1NC(=O)C(c1ccccc1)N(C(=O)CNC(=O)OC(C)(C)C)C(C)CCC(C)C
InChIInChI=1S/C29H41N3O4/c1-20(2)17-18-22(4)32(25(33)19-30-28(35)36-29(5,6)7)26(23-14-9-8-10-15-23)27(34)31-24-16-12-11-13-21(24)3/h8-16,20,22,26H,17-19H2,1-7H3,(H,30,35)(H,31,34)
InChIKeyXKATZUACZRCUPV-UHFFFAOYSA-N
MW495.66 g/mol
LogP5.85
Rot. Bonds10

About tert-butyl N-[2-[[2-(2-methylanilino)-2-oxo-1-phenylethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[2-(2-methylanilino)-2-oxo-1-phenylethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate (PubChem CID 18019935) has the molecular formula C29H41N3O4 and a molecular weight of 495.66 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(2-methylanilino)-2-oxo-1-phenylethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-(2-methylanilino)-2-oxo-1-phenylethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate
PubChem CID18019935
Molecular FormulaC29H41N3O4
Molecular Weight495.66 g/mol
Exact Mass495.31
IUPAC Nametert-butyl N-[2-[[2-(2-methylanilino)-2-oxo-1-phenylethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate
SMILESCc1ccccc1NC(=O)C(c1ccccc1)N(C(=O)CNC(=O)OC(C)(C)C)C(C)CCC(C)C
InChIInChI=1S/C29H41N3O4/c1-20(2)17-18-22(4)32(25(33)19-30-28(35)36-29(5,6)7)26(23-14-9-8-10-15-23)27(34)31-24-16-12-11-13-21(24)3/h8-16,20,22,26H,17-19H2,1-7H3,(H,30,35)(H,31,34)
InChIKeyXKATZUACZRCUPV-UHFFFAOYSA-N
XLogP5.85
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.66
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[2-[[2-(2-methylanilino)-2-oxo-1-phenylethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate
CID 18019995
tert-butyl N-[2-[[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate
CID 18019980
tert-butyl N-[2-[[1-(2,3-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate
CID 18020145
tert-butyl N-[2-[[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate
CID 18017415
tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate
CID 18020028
tert-butyl N-[2-[ethyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate
CID 18015375
tert-butyl N-[4-amino-1-[[2-(2-methylanilino)-2-oxo-1-phenylethyl]-(5-methylhexan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate
CID 18054135
tert-butyl N-[2-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate
CID 18019974
tert-butyl N-[2-[[2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate
CID 18020024
tert-butyl N-[2-[butan-2-yl-[1-(2,3-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18019005
tert-butyl N-[1-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate
CID 18014295
tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate
CID 18020118

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-(2-methylanilino)-2-oxo-1-phenylethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-(2-methylanilino)-2-oxo-1-phenylethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate (CID 18019935) is tert-butyl N-[2-[[2-(2-methylanilino)-2-oxo-1-phenylethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-(2-methylanilino)-2-oxo-1-phenylethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-(2-methylanilino)-2-oxo-1-phenylethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate is Cc1ccccc1NC(=O)C(c1ccccc1)N(C(=O)CNC(=O)OC(C)(C)C)C(C)CCC(C)C.
What is the InChIKey of tert-butyl N-[2-[[2-(2-methylanilino)-2-oxo-1-phenylethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate?
The InChIKey is XKATZUACZRCUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O4/c1-20(2)17-18-22(4)32(25(33)19-30-28(35)36-29(5,6)7)26(23-14-9-8-10-15-23)27(34)31-24-16-12-11-13-21(24)3/h8-16,20,22,26H,17-19H2,1-7H3,(H,30,35)(H,31,34).
What are the key properties of tert-butyl N-[2-[[2-(2-methylanilino)-2-oxo-1-phenylethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[2-(2-methylanilino)-2-oxo-1-phenylethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate has a molecular weight of 495.66 g/mol, XLogP of 5.85, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-(2-methylanilino)-2-oxo-1-phenylethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18019935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).