tert-butyl N-[(2S)-2-amino-3-methylbutanoyl]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)carbamate

C25H31N3O4 — CID 54382657

IUPACtert-butyl N-[(2S)-2-amino-3-methylbutanoyl]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)carbamate
SMILESCC1C(=O)N(N(C(=O)OC(C)(C)C)C(=O)[C@@H](N)C(C)C)c2ccccc2-c2ccccc21
InChIInChI=1S/C25H31N3O4/c1-15(2)21(26)23(30)28(24(31)32-25(4,5)6)27-20-14-10-9-13-19(20)18-12-8-7-11-17(18)16(3)22(27)29/h7-16,21H,26H2,1-6H3/t16?,21-/m0/s1
InChIKeyVBAHRAOBIIOAHK-MRNPHLECSA-N
MW437.54 g/mol
LogP4.47
Rot. Bonds3

About tert-butyl N-[(2S)-2-amino-3-methylbutanoyl]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)carbamate

tert-butyl N-[(2S)-2-amino-3-methylbutanoyl]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)carbamate (PubChem CID 54382657) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-amino-3-methylbutanoyl]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-amino-3-methylbutanoyl]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)carbamate
PubChem CID54382657
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Nametert-butyl N-[(2S)-2-amino-3-methylbutanoyl]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)carbamate
SMILESCC1C(=O)N(N(C(=O)OC(C)(C)C)C(=O)[C@@H](N)C(C)C)c2ccccc2-c2ccccc21
InChIInChI=1S/C25H31N3O4/c1-15(2)21(26)23(30)28(24(31)32-25(4,5)6)27-20-14-10-9-13-19(20)18-12-8-7-11-17(18)16(3)22(27)29/h7-16,21H,26H2,1-6H3/t16?,21-/m0/s1
InChIKeyVBAHRAOBIIOAHK-MRNPHLECSA-N
XLogP4.47
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-amino-3-methylbutanoyl]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-amino-3-methylbutanoyl]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)carbamate (CID 54382657) is tert-butyl N-[(2S)-2-amino-3-methylbutanoyl]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-amino-3-methylbutanoyl]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-amino-3-methylbutanoyl]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)carbamate is CC1C(=O)N(N(C(=O)OC(C)(C)C)C(=O)[C@@H](N)C(C)C)c2ccccc2-c2ccccc21.
What is the InChIKey of tert-butyl N-[(2S)-2-amino-3-methylbutanoyl]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)carbamate?
The InChIKey is VBAHRAOBIIOAHK-MRNPHLECSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-15(2)21(26)23(30)28(24(31)32-25(4,5)6)27-20-14-10-9-13-19(20)18-12-8-7-11-17(18)16(3)22(27)29/h7-16,21H,26H2,1-6H3/t16?,21-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-2-amino-3-methylbutanoyl]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)carbamate?
tert-butyl N-[(2S)-2-amino-3-methylbutanoyl]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)carbamate has a molecular weight of 437.54 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-amino-3-methylbutanoyl]-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)carbamate is sourced from PubChem (CID 54382657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).