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

C26H33N3O4 — CID 23552813

IUPACtert-butyl N-[(2S)-3,3-dimethyl-1-[[(7R)-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl]amino]-1-oxobutan-2-yl]carbamate
SMILESC[C@H]1C(=O)N(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)c2ccccc2-c2ccccc21
InChIInChI=1S/C26H33N3O4/c1-16-17-12-8-9-13-18(17)19-14-10-11-15-20(19)29(23(16)31)28-22(30)21(25(2,3)4)27-24(32)33-26(5,6)7/h8-16,21H,1-7H3,(H,27,32)(H,28,30)/t16-,21-/m1/s1
InChIKeyDROGWSVORARSON-IIBYNOLFSA-N
MW451.57 g/mol
LogP4.77
Rot. Bonds3

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

tert-butyl N-[(2S)-3,3-dimethyl-1-[[(7R)-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl]amino]-1-oxobutan-2-yl]carbamate (PubChem CID 23552813) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3,3-dimethyl-1-[[(7R)-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl]amino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3,3-dimethyl-1-[[(7R)-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl]amino]-1-oxobutan-2-yl]carbamate
PubChem CID23552813
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC Nametert-butyl N-[(2S)-3,3-dimethyl-1-[[(7R)-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl]amino]-1-oxobutan-2-yl]carbamate
SMILESC[C@H]1C(=O)N(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)c2ccccc2-c2ccccc21
InChIInChI=1S/C26H33N3O4/c1-16-17-12-8-9-13-18(17)19-14-10-11-15-20(19)29(23(16)31)28-22(30)21(25(2,3)4)27-24(32)33-26(5,6)7/h8-16,21H,1-7H3,(H,27,32)(H,28,30)/t16-,21-/m1/s1
InChIKeyDROGWSVORARSON-IIBYNOLFSA-N
XLogP4.77
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(2S)-3,3-dimethyl-1-[[(7R)-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl]amino]-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3,3-dimethyl-1-[[(7R)-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl]amino]-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3,3-dimethyl-1-[[(7R)-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl]amino]-1-oxobutan-2-yl]carbamate (CID 23552813) is tert-butyl N-[(2S)-3,3-dimethyl-1-[[(7R)-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl]amino]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3,3-dimethyl-1-[[(7R)-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl]amino]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3,3-dimethyl-1-[[(7R)-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl]amino]-1-oxobutan-2-yl]carbamate is C[C@H]1C(=O)N(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)c2ccccc2-c2ccccc21.
What is the InChIKey of tert-butyl N-[(2S)-3,3-dimethyl-1-[[(7R)-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl]amino]-1-oxobutan-2-yl]carbamate?
The InChIKey is DROGWSVORARSON-IIBYNOLFSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-16-17-12-8-9-13-18(17)19-14-10-11-15-20(19)29(23(16)31)28-22(30)21(25(2,3)4)27-24(32)33-26(5,6)7/h8-16,21H,1-7H3,(H,27,32)(H,28,30)/t16-,21-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-3,3-dimethyl-1-[[(7R)-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl]amino]-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-3,3-dimethyl-1-[[(7R)-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl]amino]-1-oxobutan-2-yl]carbamate has a molecular weight of 451.57 g/mol, XLogP of 4.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3,3-dimethyl-1-[[(7R)-7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl]amino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 23552813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).