tert-butyl (3S)-1-[(4-cyclohexylphenyl)methyl]-3,5-dimethyl-2-oxo-3H-1,4-benzodiazepine-8-carboxylate

C29H36N2O3 — CID 122194255

IUPACtert-butyl (3S)-1-[(4-cyclohexylphenyl)methyl]-3,5-dimethyl-2-oxo-3H-1,4-benzodiazepine-8-carboxylate
SMILESCC1=N[C@@H](C)C(=O)N(Cc2ccc(C3CCCCC3)cc2)c2cc(C(=O)OC(C)(C)C)ccc21
InChIInChI=1S/C29H36N2O3/c1-19-25-16-15-24(28(33)34-29(3,4)5)17-26(25)31(27(32)20(2)30-19)18-21-11-13-23(14-12-21)22-9-7-6-8-10-22/h11-17,20,22H,6-10,18H2,1-5H3/t20-/m0/s1
InChIKeyGSTQLBVUMDAKPM-FQEVSTJZSA-N
MW460.62 g/mol
LogP6.43
Rot. Bonds4

About tert-butyl (3S)-1-[(4-cyclohexylphenyl)methyl]-3,5-dimethyl-2-oxo-3H-1,4-benzodiazepine-8-carboxylate

tert-butyl (3S)-1-[(4-cyclohexylphenyl)methyl]-3,5-dimethyl-2-oxo-3H-1,4-benzodiazepine-8-carboxylate (PubChem CID 122194255) has the molecular formula C29H36N2O3 and a molecular weight of 460.62 g/mol. Its IUPAC name is tert-butyl (3S)-1-[(4-cyclohexylphenyl)methyl]-3,5-dimethyl-2-oxo-3H-1,4-benzodiazepine-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-1-[(4-cyclohexylphenyl)methyl]-3,5-dimethyl-2-oxo-3H-1,4-benzodiazepine-8-carboxylate
PubChem CID122194255
Molecular FormulaC29H36N2O3
Molecular Weight460.62 g/mol
Exact Mass460.27
IUPAC Nametert-butyl (3S)-1-[(4-cyclohexylphenyl)methyl]-3,5-dimethyl-2-oxo-3H-1,4-benzodiazepine-8-carboxylate
SMILESCC1=N[C@@H](C)C(=O)N(Cc2ccc(C3CCCCC3)cc2)c2cc(C(=O)OC(C)(C)C)ccc21
InChIInChI=1S/C29H36N2O3/c1-19-25-16-15-24(28(33)34-29(3,4)5)17-26(25)31(27(32)20(2)30-19)18-21-11-13-23(14-12-21)22-9-7-6-8-10-22/h11-17,20,22H,6-10,18H2,1-5H3/t20-/m0/s1
InChIKeyGSTQLBVUMDAKPM-FQEVSTJZSA-N
XLogP6.43
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.62
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-1-[(4-cyclohexylphenyl)methyl]-3,5-dimethyl-2-oxo-3H-1,4-benzodiazepine-8-carboxylate?
The IUPAC name of tert-butyl (3S)-1-[(4-cyclohexylphenyl)methyl]-3,5-dimethyl-2-oxo-3H-1,4-benzodiazepine-8-carboxylate (CID 122194255) is tert-butyl (3S)-1-[(4-cyclohexylphenyl)methyl]-3,5-dimethyl-2-oxo-3H-1,4-benzodiazepine-8-carboxylate.
What is the SMILES notation for tert-butyl (3S)-1-[(4-cyclohexylphenyl)methyl]-3,5-dimethyl-2-oxo-3H-1,4-benzodiazepine-8-carboxylate?
The canonical SMILES for tert-butyl (3S)-1-[(4-cyclohexylphenyl)methyl]-3,5-dimethyl-2-oxo-3H-1,4-benzodiazepine-8-carboxylate is CC1=N[C@@H](C)C(=O)N(Cc2ccc(C3CCCCC3)cc2)c2cc(C(=O)OC(C)(C)C)ccc21.
What is the InChIKey of tert-butyl (3S)-1-[(4-cyclohexylphenyl)methyl]-3,5-dimethyl-2-oxo-3H-1,4-benzodiazepine-8-carboxylate?
The InChIKey is GSTQLBVUMDAKPM-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H36N2O3/c1-19-25-16-15-24(28(33)34-29(3,4)5)17-26(25)31(27(32)20(2)30-19)18-21-11-13-23(14-12-21)22-9-7-6-8-10-22/h11-17,20,22H,6-10,18H2,1-5H3/t20-/m0/s1.
What are the key properties of tert-butyl (3S)-1-[(4-cyclohexylphenyl)methyl]-3,5-dimethyl-2-oxo-3H-1,4-benzodiazepine-8-carboxylate?
tert-butyl (3S)-1-[(4-cyclohexylphenyl)methyl]-3,5-dimethyl-2-oxo-3H-1,4-benzodiazepine-8-carboxylate has a molecular weight of 460.62 g/mol, XLogP of 6.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-1-[(4-cyclohexylphenyl)methyl]-3,5-dimethyl-2-oxo-3H-1,4-benzodiazepine-8-carboxylate is sourced from PubChem (CID 122194255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).