(2S)-N-benzyl-2-[[6-(benzylamino)-5-methyl-4-oxo-3,1-benzoxazin-2-yl]amino]-3-(4-methoxyphenyl)-N-methylpropanamide

C34H34N4O4 — CID 91393064

IUPAC(2S)-N-benzyl-2-[[6-(benzylamino)-5-methyl-4-oxo-3,1-benzoxazin-2-yl]amino]-3-(4-methoxyphenyl)-N-methylpropanamide
SMILESCOc1ccc(C[C@H](Nc2nc3ccc(NCc4ccccc4)c(C)c3c(=O)o2)C(=O)N(C)Cc2ccccc2)cc1
InChIInChI=1S/C34H34N4O4/c1-23-28(35-21-25-10-6-4-7-11-25)18-19-29-31(23)33(40)42-34(36-29)37-30(20-24-14-16-27(41-3)17-15-24)32(39)38(2)22-26-12-8-5-9-13-26/h4-19,30,35H,20-22H2,1-3H3,(H,36,37)/t30-/m0/s1
InChIKeyWBILVBIDWOTUJS-PMERELPUSA-N
MW562.67 g/mol
LogP5.80
Rot. Bonds11

About (2S)-N-benzyl-2-[[6-(benzylamino)-5-methyl-4-oxo-3,1-benzoxazin-2-yl]amino]-3-(4-methoxyphenyl)-N-methylpropanamide

(2S)-N-benzyl-2-[[6-(benzylamino)-5-methyl-4-oxo-3,1-benzoxazin-2-yl]amino]-3-(4-methoxyphenyl)-N-methylpropanamide (PubChem CID 91393064) has the molecular formula C34H34N4O4 and a molecular weight of 562.67 g/mol. Its IUPAC name is (2S)-N-benzyl-2-[[6-(benzylamino)-5-methyl-4-oxo-3,1-benzoxazin-2-yl]amino]-3-(4-methoxyphenyl)-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-N-benzyl-2-[[6-(benzylamino)-5-methyl-4-oxo-3,1-benzoxazin-2-yl]amino]-3-(4-methoxyphenyl)-N-methylpropanamide
PubChem CID91393064
Molecular FormulaC34H34N4O4
Molecular Weight562.67 g/mol
Exact Mass562.26
IUPAC Name(2S)-N-benzyl-2-[[6-(benzylamino)-5-methyl-4-oxo-3,1-benzoxazin-2-yl]amino]-3-(4-methoxyphenyl)-N-methylpropanamide
SMILESCOc1ccc(C[C@H](Nc2nc3ccc(NCc4ccccc4)c(C)c3c(=O)o2)C(=O)N(C)Cc2ccccc2)cc1
InChIInChI=1S/C34H34N4O4/c1-23-28(35-21-25-10-6-4-7-11-25)18-19-29-31(23)33(40)42-34(36-29)37-30(20-24-14-16-27(41-3)17-15-24)32(39)38(2)22-26-12-8-5-9-13-26/h4-19,30,35H,20-22H2,1-3H3,(H,36,37)/t30-/m0/s1
InChIKeyWBILVBIDWOTUJS-PMERELPUSA-N
XLogP5.80
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.67
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-N-benzyl-2-[[6-(benzylamino)-5-methyl-4-oxo-3,1-benzoxazin-2-yl]amino]-3-(4-methoxyphenyl)-N-methylpropanamide with MolForge

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Related Compounds

tert-butyl N-[[2-[[(2S)-1-[benzyl(methyl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamate
CID 57025187
ethyl N-[[2-[[(2S)-1-[benzyl(methyl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamate
CID 90780135
(2S)-3-(4-methoxyphenyl)-N-methyl-2-[(5-methyl-4-oxo-3,1-benzoxazin-2-yl)amino]-N-phenylpropanamide
CID 174322717
benzyl-[[5-methyl-2-[[(2S)-1-[methyl(2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamic acid
CID 18732086
tert-butyl-[[2-[[(2S)-4-(4-methoxyphenyl)-1-[methyl(2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamic acid
CID 67652917
[2-[[(2S)-3-(4-methoxyphenyl)-1-oxo-1-(1-phenylpropylamino)propan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methylcarbamic acid
CID 70204094
tert-butyl N-[[2-[[1-(4-chloro-N-methylanilino)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]methyl]carbamate
CID 91353633
(2S)-2-[[5-methyl-4-oxo-6-(2-thiophen-2-ylethylcarbamoylamino)-3,1-benzoxazin-2-yl]amino]-3-phenylpropanoic acid
CID 54134319
3-[2-[[6-(benzenesulfonamidomethyl)-5-methyl-4-oxo-3,1-benzoxazin-2-yl]amino]-4-methoxyphenyl]-N-benzyl-N-methylpropanamide
CID 23444646
2-[[(2S)-3-(4-methoxyphenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]-5-methyl-3,1-benzoxazin-4-one
CID 174312393
tert-butyl N-[2-[[1-(diethylamino)-3-(3,5-diiodo-4-methoxyphenyl)-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate
CID 90890926
(2S)-3-(4-hydroxyphenyl)-2-[(5-methyl-4-oxo-3,1-benzoxazin-2-yl)amino]propanoic acid
CID 54146695

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-2-[[6-(benzylamino)-5-methyl-4-oxo-3,1-benzoxazin-2-yl]amino]-3-(4-methoxyphenyl)-N-methylpropanamide?
The IUPAC name of (2S)-N-benzyl-2-[[6-(benzylamino)-5-methyl-4-oxo-3,1-benzoxazin-2-yl]amino]-3-(4-methoxyphenyl)-N-methylpropanamide (CID 91393064) is (2S)-N-benzyl-2-[[6-(benzylamino)-5-methyl-4-oxo-3,1-benzoxazin-2-yl]amino]-3-(4-methoxyphenyl)-N-methylpropanamide.
What is the SMILES notation for (2S)-N-benzyl-2-[[6-(benzylamino)-5-methyl-4-oxo-3,1-benzoxazin-2-yl]amino]-3-(4-methoxyphenyl)-N-methylpropanamide?
The canonical SMILES for (2S)-N-benzyl-2-[[6-(benzylamino)-5-methyl-4-oxo-3,1-benzoxazin-2-yl]amino]-3-(4-methoxyphenyl)-N-methylpropanamide is COc1ccc(C[C@H](Nc2nc3ccc(NCc4ccccc4)c(C)c3c(=O)o2)C(=O)N(C)Cc2ccccc2)cc1.
What is the InChIKey of (2S)-N-benzyl-2-[[6-(benzylamino)-5-methyl-4-oxo-3,1-benzoxazin-2-yl]amino]-3-(4-methoxyphenyl)-N-methylpropanamide?
The InChIKey is WBILVBIDWOTUJS-PMERELPUSA-N. The full InChI is InChI=1S/C34H34N4O4/c1-23-28(35-21-25-10-6-4-7-11-25)18-19-29-31(23)33(40)42-34(36-29)37-30(20-24-14-16-27(41-3)17-15-24)32(39)38(2)22-26-12-8-5-9-13-26/h4-19,30,35H,20-22H2,1-3H3,(H,36,37)/t30-/m0/s1.
What are the key properties of (2S)-N-benzyl-2-[[6-(benzylamino)-5-methyl-4-oxo-3,1-benzoxazin-2-yl]amino]-3-(4-methoxyphenyl)-N-methylpropanamide?
(2S)-N-benzyl-2-[[6-(benzylamino)-5-methyl-4-oxo-3,1-benzoxazin-2-yl]amino]-3-(4-methoxyphenyl)-N-methylpropanamide has a molecular weight of 562.67 g/mol, XLogP of 5.80, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-2-[[6-(benzylamino)-5-methyl-4-oxo-3,1-benzoxazin-2-yl]amino]-3-(4-methoxyphenyl)-N-methylpropanamide is sourced from PubChem (CID 91393064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).