tert-butyl (2R)-2-[(3R)-3-amino-2-oxo-1-propyl-3H-1,4-benzodiazepin-5-yl]-5,5-dimethylazepane-1-carboxylate

C25H38N4O3 — CID 10836933

IUPACtert-butyl (2R)-2-[(3R)-3-amino-2-oxo-1-propyl-3H-1,4-benzodiazepin-5-yl]-5,5-dimethylazepane-1-carboxylate
SMILESCCCN1C(=O)[C@H](N)N=C([C@H]2CCC(C)(C)CCN2C(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C25H38N4O3/c1-7-15-28-18-11-9-8-10-17(18)20(27-21(26)22(28)30)19-12-13-25(5,6)14-16-29(19)23(31)32-24(2,3)4/h8-11,19,21H,7,12-16,26H2,1-6H3/t19-,21-/m1/s1
InChIKeyJFTFDHFTNCEPHM-TZIWHRDSSA-N
MW442.60 g/mol
LogP4.33
Rot. Bonds3

About tert-butyl (2R)-2-[(3R)-3-amino-2-oxo-1-propyl-3H-1,4-benzodiazepin-5-yl]-5,5-dimethylazepane-1-carboxylate

tert-butyl (2R)-2-[(3R)-3-amino-2-oxo-1-propyl-3H-1,4-benzodiazepin-5-yl]-5,5-dimethylazepane-1-carboxylate (PubChem CID 10836933) has the molecular formula C25H38N4O3 and a molecular weight of 442.60 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(3R)-3-amino-2-oxo-1-propyl-3H-1,4-benzodiazepin-5-yl]-5,5-dimethylazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(3R)-3-amino-2-oxo-1-propyl-3H-1,4-benzodiazepin-5-yl]-5,5-dimethylazepane-1-carboxylate
PubChem CID10836933
Molecular FormulaC25H38N4O3
Molecular Weight442.60 g/mol
Exact Mass442.29
IUPAC Nametert-butyl (2R)-2-[(3R)-3-amino-2-oxo-1-propyl-3H-1,4-benzodiazepin-5-yl]-5,5-dimethylazepane-1-carboxylate
SMILESCCCN1C(=O)[C@H](N)N=C([C@H]2CCC(C)(C)CCN2C(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C25H38N4O3/c1-7-15-28-18-11-9-8-10-17(18)20(27-21(26)22(28)30)19-12-13-25(5,6)14-16-29(19)23(31)32-24(2,3)4/h8-11,19,21H,7,12-16,26H2,1-6H3/t19-,21-/m1/s1
InChIKeyJFTFDHFTNCEPHM-TZIWHRDSSA-N
XLogP4.33
TPSA88.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2R)-2-[(3R)-3-amino-2-oxo-1-propyl-3H-1,4-benzodiazepin-5-yl]-5,5-dimethylazepane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-(3-amino-2-oxo-1-propyl-3H-1,4-benzodiazepin-5-yl)-4,4-dimethylpiperidine-1-carboxylate
CID 22405353
1-(3-methylphenyl)-3-[2-oxo-1-propyl-5-(1,5,5-trimethylazepan-2-yl)-3H-1,4-benzodiazepin-3-yl]urea;hydrochloride
CID 67746391
tert-butyl 2-(2-aminobenzoyl)-4,4-dimethylpiperidine-1-carboxylate
CID 10640342
tert-butyl (2R,4S)-4-hydroxy-4-methyl-2-phenylpiperidine-1-carboxylate
CID 131731160
tert-butyl 3-amino-2-oxo-5-phenyl-3H-1,4-benzodiazepine-1-carboxylate
CID 67658000
2-[4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]benzoic acid
CID 124964523
tert-butyl 2-[6-(propylamino)-3-pyridinyl]pyrrolidine-1-carboxylate
CID 102540097
tert-butyl 4,4-difluoro-2-phenylpiperidine-1-carboxylate
CID 67505810
3-methyl-1-propyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 79910927
tert-butyl (2S)-2-benzoylazetidine-1-carboxylate
CID 137368495
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
tert-butyl 4-amino-3,4-dihydro-2H-quinoline-1-carboxylate
CID 18337536

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(3R)-3-amino-2-oxo-1-propyl-3H-1,4-benzodiazepin-5-yl]-5,5-dimethylazepane-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(3R)-3-amino-2-oxo-1-propyl-3H-1,4-benzodiazepin-5-yl]-5,5-dimethylazepane-1-carboxylate (CID 10836933) is tert-butyl (2R)-2-[(3R)-3-amino-2-oxo-1-propyl-3H-1,4-benzodiazepin-5-yl]-5,5-dimethylazepane-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(3R)-3-amino-2-oxo-1-propyl-3H-1,4-benzodiazepin-5-yl]-5,5-dimethylazepane-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(3R)-3-amino-2-oxo-1-propyl-3H-1,4-benzodiazepin-5-yl]-5,5-dimethylazepane-1-carboxylate is CCCN1C(=O)[C@H](N)N=C([C@H]2CCC(C)(C)CCN2C(=O)OC(C)(C)C)c2ccccc21.
What is the InChIKey of tert-butyl (2R)-2-[(3R)-3-amino-2-oxo-1-propyl-3H-1,4-benzodiazepin-5-yl]-5,5-dimethylazepane-1-carboxylate?
The InChIKey is JFTFDHFTNCEPHM-TZIWHRDSSA-N. The full InChI is InChI=1S/C25H38N4O3/c1-7-15-28-18-11-9-8-10-17(18)20(27-21(26)22(28)30)19-12-13-25(5,6)14-16-29(19)23(31)32-24(2,3)4/h8-11,19,21H,7,12-16,26H2,1-6H3/t19-,21-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(3R)-3-amino-2-oxo-1-propyl-3H-1,4-benzodiazepin-5-yl]-5,5-dimethylazepane-1-carboxylate?
tert-butyl (2R)-2-[(3R)-3-amino-2-oxo-1-propyl-3H-1,4-benzodiazepin-5-yl]-5,5-dimethylazepane-1-carboxylate has a molecular weight of 442.60 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(3R)-3-amino-2-oxo-1-propyl-3H-1,4-benzodiazepin-5-yl]-5,5-dimethylazepane-1-carboxylate is sourced from PubChem (CID 10836933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).