tert-butyl 4-[(2S)-7-(2-cyclopropylethylcarbamoyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-1-carbonyl]piperazine-1-carboxylate

C26H37N5O5 — CID 149242317

IUPACtert-butyl 4-[(2S)-7-(2-cyclopropylethylcarbamoyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-1-carbonyl]piperazine-1-carboxylate
SMILESC[C@H]1CC(=O)Nc2cc(C(=O)NCCC3CC3)ccc2N1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C26H37N5O5/c1-17-15-22(32)28-20-16-19(23(33)27-10-9-18-5-6-18)7-8-21(20)31(17)24(34)29-11-13-30(14-12-29)25(35)36-26(2,3)4/h7-8,16-18H,5-6,9-15H2,1-4H3,(H,27,33)(H,28,32)/t17-/m0/s1
InChIKeyXMLDUZLFLZJLOD-KRWDZBQOSA-N
MW499.61 g/mol
LogP3.43
Rot. Bonds4

About tert-butyl 4-[(2S)-7-(2-cyclopropylethylcarbamoyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-1-carbonyl]piperazine-1-carboxylate

tert-butyl 4-[(2S)-7-(2-cyclopropylethylcarbamoyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-1-carbonyl]piperazine-1-carboxylate (PubChem CID 149242317) has the molecular formula C26H37N5O5 and a molecular weight of 499.61 g/mol. Its IUPAC name is tert-butyl 4-[(2S)-7-(2-cyclopropylethylcarbamoyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-1-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2S)-7-(2-cyclopropylethylcarbamoyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-1-carbonyl]piperazine-1-carboxylate
PubChem CID149242317
Molecular FormulaC26H37N5O5
Molecular Weight499.61 g/mol
Exact Mass499.28
IUPAC Nametert-butyl 4-[(2S)-7-(2-cyclopropylethylcarbamoyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-1-carbonyl]piperazine-1-carboxylate
SMILESC[C@H]1CC(=O)Nc2cc(C(=O)NCCC3CC3)ccc2N1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C26H37N5O5/c1-17-15-22(32)28-20-16-19(23(33)27-10-9-18-5-6-18)7-8-21(20)31(17)24(34)29-11-13-30(14-12-29)25(35)36-26(2,3)4/h7-8,16-18H,5-6,9-15H2,1-4H3,(H,27,33)(H,28,32)/t17-/m0/s1
InChIKeyXMLDUZLFLZJLOD-KRWDZBQOSA-N
XLogP3.43
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(2-cyclopropylethyl)-2-methyl-4-oxo-1-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 137499325
N-(2-cyclopropylethyl)-2-methyl-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepine-7-carboxamide
CID 137499276
(2S)-N-(2-cyclopropylethyl)-1-(3,3-difluoropyrrolidine-1-carbonyl)-2-methyl-4-oxo-3,5-dihydro-2H-1-benzazepine-7-carboxamide
CID 161492005
(2S)-1-[(3R)-3-aminopyrrolidine-1-carbonyl]-N-(2-cyclopropylethyl)-2-methyl-4-oxo-3,5-dihydro-2H-1-benzazepine-7-carboxamide
CID 159772344
N-butyl-1-(2-fluorobenzoyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 137499266
tert-butyl 4-[[(4-fluorobenzoyl)amino]methyl]piperidine-1-carboxylate
CID 2810466
tert-butyl 4-[2-(2H-benzotriazole-5-carbonylamino)ethyl]piperazine-1-carboxylate
CID 55990770
tert-butyl 3-[(4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carbonyl)amino]pyrrolidine-1-carboxylate
CID 167883267
tert-butyl 4-[[(4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 147560284
tert-butyl 4-[2-amino-4-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate
CID 89394489
tert-butyl 4-[2-[4-(dodecylcarbamoyl)phenyl]ethyl]piperidine-1-carboxylate
CID 173155736
tert-butyl 4-[3-[(4-chlorobenzoyl)amino]propanoyl]piperazine-1-carboxylate
CID 16617166

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S)-7-(2-cyclopropylethylcarbamoyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-1-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2S)-7-(2-cyclopropylethylcarbamoyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-1-carbonyl]piperazine-1-carboxylate (CID 149242317) is tert-butyl 4-[(2S)-7-(2-cyclopropylethylcarbamoyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-1-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2S)-7-(2-cyclopropylethylcarbamoyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-1-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2S)-7-(2-cyclopropylethylcarbamoyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-1-carbonyl]piperazine-1-carboxylate is C[C@H]1CC(=O)Nc2cc(C(=O)NCCC3CC3)ccc2N1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(2S)-7-(2-cyclopropylethylcarbamoyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-1-carbonyl]piperazine-1-carboxylate?
The InChIKey is XMLDUZLFLZJLOD-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H37N5O5/c1-17-15-22(32)28-20-16-19(23(33)27-10-9-18-5-6-18)7-8-21(20)31(17)24(34)29-11-13-30(14-12-29)25(35)36-26(2,3)4/h7-8,16-18H,5-6,9-15H2,1-4H3,(H,27,33)(H,28,32)/t17-/m0/s1.
What are the key properties of tert-butyl 4-[(2S)-7-(2-cyclopropylethylcarbamoyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-1-carbonyl]piperazine-1-carboxylate?
tert-butyl 4-[(2S)-7-(2-cyclopropylethylcarbamoyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-1-carbonyl]piperazine-1-carboxylate has a molecular weight of 499.61 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2S)-7-(2-cyclopropylethylcarbamoyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-1-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 149242317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).