tert-butyl 2-[4-[(2R)-3-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-2-[methyl(phenylmethoxycarbonyl)amino]-3-oxopropyl]phenyl]-2-methylpropanoate

C40H47N3O7 — CID 59963863

IUPACtert-butyl 2-[4-[(2R)-3-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-2-[methyl(phenylmethoxycarbonyl)amino]-3-oxopropyl]phenyl]-2-methylpropanoate
SMILESCOc1ccc(Cn2ccc(C)c(NC(=O)[C@@H](Cc3ccc(C(C)(C)C(=O)OC(C)(C)C)cc3)N(C)C(=O)OCc3ccccc3)c2=O)cc1
InChIInChI=1S/C40H47N3O7/c1-27-22-23-43(25-29-16-20-32(48-8)21-17-29)36(45)34(27)41-35(44)33(42(7)38(47)49-26-30-12-10-9-11-13-30)24-28-14-18-31(19-15-28)40(5,6)37(46)50-39(2,3)4/h9-23,33H,24-26H2,1-8H3,(H,41,44)/t33-/m1/s1
InChIKeyXYPFUEZZCZMVJI-MGBGTMOVSA-N
MW681.83 g/mol
LogP6.65
Rot. Bonds12

About tert-butyl 2-[4-[(2R)-3-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-2-[methyl(phenylmethoxycarbonyl)amino]-3-oxopropyl]phenyl]-2-methylpropanoate

tert-butyl 2-[4-[(2R)-3-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-2-[methyl(phenylmethoxycarbonyl)amino]-3-oxopropyl]phenyl]-2-methylpropanoate (PubChem CID 59963863) has the molecular formula C40H47N3O7 and a molecular weight of 681.83 g/mol. Its IUPAC name is tert-butyl 2-[4-[(2R)-3-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-2-[methyl(phenylmethoxycarbonyl)amino]-3-oxopropyl]phenyl]-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[(2R)-3-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-2-[methyl(phenylmethoxycarbonyl)amino]-3-oxopropyl]phenyl]-2-methylpropanoate
PubChem CID59963863
Molecular FormulaC40H47N3O7
Molecular Weight681.83 g/mol
Exact Mass681.34
IUPAC Nametert-butyl 2-[4-[(2R)-3-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-2-[methyl(phenylmethoxycarbonyl)amino]-3-oxopropyl]phenyl]-2-methylpropanoate
SMILESCOc1ccc(Cn2ccc(C)c(NC(=O)[C@@H](Cc3ccc(C(C)(C)C(=O)OC(C)(C)C)cc3)N(C)C(=O)OCc3ccccc3)c2=O)cc1
InChIInChI=1S/C40H47N3O7/c1-27-22-23-43(25-29-16-20-32(48-8)21-17-29)36(45)34(27)41-35(44)33(42(7)38(47)49-26-30-12-10-9-11-13-30)24-28-14-18-31(19-15-28)40(5,6)37(46)50-39(2,3)4/h9-23,33H,24-26H2,1-8H3,(H,41,44)/t33-/m1/s1
InChIKeyXYPFUEZZCZMVJI-MGBGTMOVSA-N
XLogP6.65
TPSA116.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.83
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[4-[(2R)-3-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-2-[methyl(phenylmethoxycarbonyl)amino]-3-oxopropyl]phenyl]-2-methylpropanoate with MolForge

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Related Compounds

tert-butyl N-[3-(4-aminophenyl)-1-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-1-oxopropan-2-yl]carbamate
CID 20674581
2-[4-[3-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-1-ylacetyl)amino]-3-oxopropyl]phenyl]-2-methylpropanoic acid
CID 11006780
methyl 2-[4-[(2S)-2-amino-3-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-3-oxopropyl]phenyl]acetate
CID 10885081
tert-butyl 2-[4-[(2R)-3-[[5-[(E)-3-amino-3-oxoprop-1-enyl]-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-2-ylacetyl)amino]-3-oxopropyl]phenyl]-2-methylpropanoate
CID 59963843
2-[4-[(2R)-3-[[1-[(4-methoxyphenyl)methyl]-4,5-dimethyl-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-2-ylacetyl)amino]-3-oxopropyl]phenyl]-2-methylpropanoic acid
CID 59963894
tert-butyl 2-[4-[(2R)-3-[[1-[(4-methoxy-3-methylphenyl)methyl]-4,5-dimethyl-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-2-ylacetyl)amino]-3-oxopropyl]phenyl]-2-methylpropanoate
CID 59963840
benzyl N-[(2S)-1-[[4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-N-methylcarbamate
CID 67430248
benzyl (2R)-2-[(2-ethoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-methoxyphenyl)propanoate
CID 57276308
methyl (2S)-3-(4-aminophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoate
CID 70072973
(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 7010603
tert-butyl N-[(2R)-1-hydrazinyl-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 54358970
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 7010683

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(2R)-3-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-2-[methyl(phenylmethoxycarbonyl)amino]-3-oxopropyl]phenyl]-2-methylpropanoate?
The IUPAC name of tert-butyl 2-[4-[(2R)-3-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-2-[methyl(phenylmethoxycarbonyl)amino]-3-oxopropyl]phenyl]-2-methylpropanoate (CID 59963863) is tert-butyl 2-[4-[(2R)-3-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-2-[methyl(phenylmethoxycarbonyl)amino]-3-oxopropyl]phenyl]-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-[4-[(2R)-3-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-2-[methyl(phenylmethoxycarbonyl)amino]-3-oxopropyl]phenyl]-2-methylpropanoate?
The canonical SMILES for tert-butyl 2-[4-[(2R)-3-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-2-[methyl(phenylmethoxycarbonyl)amino]-3-oxopropyl]phenyl]-2-methylpropanoate is COc1ccc(Cn2ccc(C)c(NC(=O)[C@@H](Cc3ccc(C(C)(C)C(=O)OC(C)(C)C)cc3)N(C)C(=O)OCc3ccccc3)c2=O)cc1.
What is the InChIKey of tert-butyl 2-[4-[(2R)-3-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-2-[methyl(phenylmethoxycarbonyl)amino]-3-oxopropyl]phenyl]-2-methylpropanoate?
The InChIKey is XYPFUEZZCZMVJI-MGBGTMOVSA-N. The full InChI is InChI=1S/C40H47N3O7/c1-27-22-23-43(25-29-16-20-32(48-8)21-17-29)36(45)34(27)41-35(44)33(42(7)38(47)49-26-30-12-10-9-11-13-30)24-28-14-18-31(19-15-28)40(5,6)37(46)50-39(2,3)4/h9-23,33H,24-26H2,1-8H3,(H,41,44)/t33-/m1/s1.
What are the key properties of tert-butyl 2-[4-[(2R)-3-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-2-[methyl(phenylmethoxycarbonyl)amino]-3-oxopropyl]phenyl]-2-methylpropanoate?
tert-butyl 2-[4-[(2R)-3-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-2-[methyl(phenylmethoxycarbonyl)amino]-3-oxopropyl]phenyl]-2-methylpropanoate has a molecular weight of 681.83 g/mol, XLogP of 6.65, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[(2R)-3-[[1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3-pyridinyl]amino]-2-[methyl(phenylmethoxycarbonyl)amino]-3-oxopropyl]phenyl]-2-methylpropanoate is sourced from PubChem (CID 59963863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).