tert-butyl 1-[(3S)-4-(methylamino)-4-oxo-3-phenylbutanoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate

C29H34N4O4 — CID 58135739

IUPACtert-butyl 1-[(3S)-4-(methylamino)-4-oxo-3-phenylbutanoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate
SMILESCNC(=O)[C@@H](CC(=O)c1nc(-c2ccccc2)n2c1CN(C(=O)OC(C)(C)C)CCC2)c1ccccc1
InChIInChI=1S/C29H34N4O4/c1-29(2,3)37-28(36)32-16-11-17-33-23(19-32)25(31-26(33)21-14-9-6-10-15-21)24(34)18-22(27(35)30-4)20-12-7-5-8-13-20/h5-10,12-15,22H,11,16-19H2,1-4H3,(H,30,35)/t22-/m0/s1
InChIKeyJRELCNASLMCOJQ-QFIPXVFZSA-N
MW502.62 g/mol
LogP4.79
Rot. Bonds6

About tert-butyl 1-[(3S)-4-(methylamino)-4-oxo-3-phenylbutanoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate

tert-butyl 1-[(3S)-4-(methylamino)-4-oxo-3-phenylbutanoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate (PubChem CID 58135739) has the molecular formula C29H34N4O4 and a molecular weight of 502.62 g/mol. Its IUPAC name is tert-butyl 1-[(3S)-4-(methylamino)-4-oxo-3-phenylbutanoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[(3S)-4-(methylamino)-4-oxo-3-phenylbutanoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate
PubChem CID58135739
Molecular FormulaC29H34N4O4
Molecular Weight502.62 g/mol
Exact Mass502.26
IUPAC Nametert-butyl 1-[(3S)-4-(methylamino)-4-oxo-3-phenylbutanoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate
SMILESCNC(=O)[C@@H](CC(=O)c1nc(-c2ccccc2)n2c1CN(C(=O)OC(C)(C)C)CCC2)c1ccccc1
InChIInChI=1S/C29H34N4O4/c1-29(2,3)37-28(36)32-16-11-17-33-23(19-32)25(31-26(33)21-14-9-6-10-15-21)24(34)18-22(27(35)30-4)20-12-7-5-8-13-20/h5-10,12-15,22H,11,16-19H2,1-4H3,(H,30,35)/t22-/m0/s1
InChIKeyJRELCNASLMCOJQ-QFIPXVFZSA-N
XLogP4.79
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(3S)-4-(methylamino)-4-oxo-3-phenylbutanoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate?
The IUPAC name of tert-butyl 1-[(3S)-4-(methylamino)-4-oxo-3-phenylbutanoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate (CID 58135739) is tert-butyl 1-[(3S)-4-(methylamino)-4-oxo-3-phenylbutanoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate.
What is the SMILES notation for tert-butyl 1-[(3S)-4-(methylamino)-4-oxo-3-phenylbutanoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate?
The canonical SMILES for tert-butyl 1-[(3S)-4-(methylamino)-4-oxo-3-phenylbutanoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate is CNC(=O)[C@@H](CC(=O)c1nc(-c2ccccc2)n2c1CN(C(=O)OC(C)(C)C)CCC2)c1ccccc1.
What is the InChIKey of tert-butyl 1-[(3S)-4-(methylamino)-4-oxo-3-phenylbutanoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate?
The InChIKey is JRELCNASLMCOJQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H34N4O4/c1-29(2,3)37-28(36)32-16-11-17-33-23(19-32)25(31-26(33)21-14-9-6-10-15-21)24(34)18-22(27(35)30-4)20-12-7-5-8-13-20/h5-10,12-15,22H,11,16-19H2,1-4H3,(H,30,35)/t22-/m0/s1.
What are the key properties of tert-butyl 1-[(3S)-4-(methylamino)-4-oxo-3-phenylbutanoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate?
tert-butyl 1-[(3S)-4-(methylamino)-4-oxo-3-phenylbutanoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate has a molecular weight of 502.62 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[(3S)-4-(methylamino)-4-oxo-3-phenylbutanoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate is sourced from PubChem (CID 58135739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).