tert-butyl N-[2-[[5-(3-ethylphenyl)-2-(2-methylpropanoyl)-3-pyridinyl]amino]-2-oxoethyl]-N-(pyrimidin-4-ylmethyl)carbamate;N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-[(2-methylpropan-2-yl)oxy]acetamide;molecular hydrogen

C46H70N6O7 — CID 176582632

IUPACtert-butyl N-[2-[[5-(3-ethylphenyl)-2-(2-methylpropanoyl)-3-pyridinyl]amino]-2-oxoethyl]-N-(pyrimidin-4-ylmethyl)carbamate;N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-[(2-methylpropan-2-yl)oxy]acetamide;molecular hydrogen
SMILESCC(C)C(=O)[C@H](NC(=O)COC(C)(C)C)C1CCCCC1.CCc1cccc(-c2cnc(C(=O)C(C)C)c(NC(=O)CN(Cc3ccncn3)C(=O)OC(C)(C)C)c2)c1.[H][H].[H][H]
InChIInChI=1S/C29H35N5O4.C17H31NO3.2H2/c1-7-20-9-8-10-21(13-20)22-14-24(26(31-15-22)27(36)19(2)3)33-25(35)17-34(28(37)38-29(4,5)6)16-23-11-12-30-18-32-23;1-12(2)16(20)15(13-9-7-6-8-10-13)18-14(19)11-21-17(3,4)5;;/h8-15,18-19H,7,16-17H2,1-6H3,(H,33,35);12-13,15H,6-11H2,1-5H3,(H,18,19);2*1H/t;15-;;/m.1../s1
InChIKeyRQQUYYAZLBOEIY-FTBZCSGFSA-N
MW819.10 g/mol
LogP8.90
Rot. Bonds15

About tert-butyl N-[2-[[5-(3-ethylphenyl)-2-(2-methylpropanoyl)-3-pyridinyl]amino]-2-oxoethyl]-N-(pyrimidin-4-ylmethyl)carbamate;N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-[(2-methylpropan-2-yl)oxy]acetamide;molecular hydrogen

tert-butyl N-[2-[[5-(3-ethylphenyl)-2-(2-methylpropanoyl)-3-pyridinyl]amino]-2-oxoethyl]-N-(pyrimidin-4-ylmethyl)carbamate;N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-[(2-methylpropan-2-yl)oxy]acetamide;molecular hydrogen (PubChem CID 176582632) has the molecular formula C46H70N6O7 and a molecular weight of 819.10 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-(3-ethylphenyl)-2-(2-methylpropanoyl)-3-pyridinyl]amino]-2-oxoethyl]-N-(pyrimidin-4-ylmethyl)carbamate;N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-[(2-methylpropan-2-yl)oxy]acetamide;molecular hydrogen.

Molecular Properties

Compound Nametert-butyl N-[2-[[5-(3-ethylphenyl)-2-(2-methylpropanoyl)-3-pyridinyl]amino]-2-oxoethyl]-N-(pyrimidin-4-ylmethyl)carbamate;N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-[(2-methylpropan-2-yl)oxy]acetamide;molecular hydrogen
PubChem CID176582632
Molecular FormulaC46H70N6O7
Molecular Weight819.10 g/mol
Exact Mass818.53
IUPAC Nametert-butyl N-[2-[[5-(3-ethylphenyl)-2-(2-methylpropanoyl)-3-pyridinyl]amino]-2-oxoethyl]-N-(pyrimidin-4-ylmethyl)carbamate;N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-[(2-methylpropan-2-yl)oxy]acetamide;molecular hydrogen
SMILESCC(C)C(=O)[C@H](NC(=O)COC(C)(C)C)C1CCCCC1.CCc1cccc(-c2cnc(C(=O)C(C)C)c(NC(=O)CN(Cc3ccncn3)C(=O)OC(C)(C)C)c2)c1.[H][H].[H][H]
InChIInChI=1S/C29H35N5O4.C17H31NO3.2H2/c1-7-20-9-8-10-21(13-20)22-14-24(26(31-15-22)27(36)19(2)3)33-25(35)17-34(28(37)38-29(4,5)6)16-23-11-12-30-18-32-23;1-12(2)16(20)15(13-9-7-6-8-10-13)18-14(19)11-21-17(3,4)5;;/h8-15,18-19H,7,16-17H2,1-6H3,(H,33,35);12-13,15H,6-11H2,1-5H3,(H,18,19);2*1H/t;15-;;/m.1../s1
InChIKeyRQQUYYAZLBOEIY-FTBZCSGFSA-N
XLogP8.90
TPSA169.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.10
LogP ≤ 58.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[2-[[5-(3-ethylphenyl)-2-(2-methylpropanoyl)-3-pyridinyl]amino]-2-oxoethyl]-N-(pyrimidin-4-ylmethyl)carbamate;N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-[(2-methylpropan-2-yl)oxy]acetamide;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-(3-ethylphenyl)-2-(2-methylpropanoyl)-3-pyridinyl]amino]-2-oxoethyl]-N-(pyrimidin-4-ylmethyl)carbamate;N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-[(2-methylpropan-2-yl)oxy]acetamide;molecular hydrogen?
The IUPAC name of tert-butyl N-[2-[[5-(3-ethylphenyl)-2-(2-methylpropanoyl)-3-pyridinyl]amino]-2-oxoethyl]-N-(pyrimidin-4-ylmethyl)carbamate;N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-[(2-methylpropan-2-yl)oxy]acetamide;molecular hydrogen (CID 176582632) is tert-butyl N-[2-[[5-(3-ethylphenyl)-2-(2-methylpropanoyl)-3-pyridinyl]amino]-2-oxoethyl]-N-(pyrimidin-4-ylmethyl)carbamate;N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-[(2-methylpropan-2-yl)oxy]acetamide;molecular hydrogen.
What is the SMILES notation for tert-butyl N-[2-[[5-(3-ethylphenyl)-2-(2-methylpropanoyl)-3-pyridinyl]amino]-2-oxoethyl]-N-(pyrimidin-4-ylmethyl)carbamate;N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-[(2-methylpropan-2-yl)oxy]acetamide;molecular hydrogen?
The canonical SMILES for tert-butyl N-[2-[[5-(3-ethylphenyl)-2-(2-methylpropanoyl)-3-pyridinyl]amino]-2-oxoethyl]-N-(pyrimidin-4-ylmethyl)carbamate;N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-[(2-methylpropan-2-yl)oxy]acetamide;molecular hydrogen is CC(C)C(=O)[C@H](NC(=O)COC(C)(C)C)C1CCCCC1.CCc1cccc(-c2cnc(C(=O)C(C)C)c(NC(=O)CN(Cc3ccncn3)C(=O)OC(C)(C)C)c2)c1.[H][H].[H][H].
What is the InChIKey of tert-butyl N-[2-[[5-(3-ethylphenyl)-2-(2-methylpropanoyl)-3-pyridinyl]amino]-2-oxoethyl]-N-(pyrimidin-4-ylmethyl)carbamate;N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-[(2-methylpropan-2-yl)oxy]acetamide;molecular hydrogen?
The InChIKey is RQQUYYAZLBOEIY-FTBZCSGFSA-N. The full InChI is InChI=1S/C29H35N5O4.C17H31NO3.2H2/c1-7-20-9-8-10-21(13-20)22-14-24(26(31-15-22)27(36)19(2)3)33-25(35)17-34(28(37)38-29(4,5)6)16-23-11-12-30-18-32-23;1-12(2)16(20)15(13-9-7-6-8-10-13)18-14(19)11-21-17(3,4)5;;/h8-15,18-19H,7,16-17H2,1-6H3,(H,33,35);12-13,15H,6-11H2,1-5H3,(H,18,19);2*1H/t;15-;;/m.1../s1.
What are the key properties of tert-butyl N-[2-[[5-(3-ethylphenyl)-2-(2-methylpropanoyl)-3-pyridinyl]amino]-2-oxoethyl]-N-(pyrimidin-4-ylmethyl)carbamate;N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-[(2-methylpropan-2-yl)oxy]acetamide;molecular hydrogen?
tert-butyl N-[2-[[5-(3-ethylphenyl)-2-(2-methylpropanoyl)-3-pyridinyl]amino]-2-oxoethyl]-N-(pyrimidin-4-ylmethyl)carbamate;N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-[(2-methylpropan-2-yl)oxy]acetamide;molecular hydrogen has a molecular weight of 819.10 g/mol, XLogP of 8.90, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[5-(3-ethylphenyl)-2-(2-methylpropanoyl)-3-pyridinyl]amino]-2-oxoethyl]-N-(pyrimidin-4-ylmethyl)carbamate;N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-[(2-methylpropan-2-yl)oxy]acetamide;molecular hydrogen is sourced from PubChem (CID 176582632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).