tert-butyl (3R)-5-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepine-8-carboxylate

C25H36N2O5 — CID 122194363

IUPACtert-butyl (3R)-5-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepine-8-carboxylate
SMILESCC1=N[C@H](CC(C)C)C(=O)N(CC(=O)OC(C)(C)C)c2cc(C(=O)OC(C)(C)C)ccc21
InChIInChI=1S/C25H36N2O5/c1-15(2)12-19-22(29)27(14-21(28)31-24(4,5)6)20-13-17(23(30)32-25(7,8)9)10-11-18(20)16(3)26-19/h10-11,13,15,19H,12,14H2,1-9H3/t19-/m1/s1
InChIKeySQMRNLBNYYVIKF-LJQANCHMSA-N
MW444.57 g/mol
LogP4.55
Rot. Bonds5

About tert-butyl (3R)-5-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepine-8-carboxylate

tert-butyl (3R)-5-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepine-8-carboxylate (PubChem CID 122194363) has the molecular formula C25H36N2O5 and a molecular weight of 444.57 g/mol. Its IUPAC name is tert-butyl (3R)-5-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepine-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-5-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepine-8-carboxylate
PubChem CID122194363
Molecular FormulaC25H36N2O5
Molecular Weight444.57 g/mol
Exact Mass444.26
IUPAC Nametert-butyl (3R)-5-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepine-8-carboxylate
SMILESCC1=N[C@H](CC(C)C)C(=O)N(CC(=O)OC(C)(C)C)c2cc(C(=O)OC(C)(C)C)ccc21
InChIInChI=1S/C25H36N2O5/c1-15(2)12-19-22(29)27(14-21(28)31-24(4,5)6)20-13-17(23(30)32-25(7,8)9)10-11-18(20)16(3)26-19/h10-11,13,15,19H,12,14H2,1-9H3/t19-/m1/s1
InChIKeySQMRNLBNYYVIKF-LJQANCHMSA-N
XLogP4.55
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-5-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepine-8-carboxylate?
The IUPAC name of tert-butyl (3R)-5-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepine-8-carboxylate (CID 122194363) is tert-butyl (3R)-5-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepine-8-carboxylate.
What is the SMILES notation for tert-butyl (3R)-5-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepine-8-carboxylate?
The canonical SMILES for tert-butyl (3R)-5-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepine-8-carboxylate is CC1=N[C@H](CC(C)C)C(=O)N(CC(=O)OC(C)(C)C)c2cc(C(=O)OC(C)(C)C)ccc21.
What is the InChIKey of tert-butyl (3R)-5-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepine-8-carboxylate?
The InChIKey is SQMRNLBNYYVIKF-LJQANCHMSA-N. The full InChI is InChI=1S/C25H36N2O5/c1-15(2)12-19-22(29)27(14-21(28)31-24(4,5)6)20-13-17(23(30)32-25(7,8)9)10-11-18(20)16(3)26-19/h10-11,13,15,19H,12,14H2,1-9H3/t19-/m1/s1.
What are the key properties of tert-butyl (3R)-5-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepine-8-carboxylate?
tert-butyl (3R)-5-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepine-8-carboxylate has a molecular weight of 444.57 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-5-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepine-8-carboxylate is sourced from PubChem (CID 122194363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).