tert-butyl N-[(2R)-1-[[(3R)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C25H31N3O4 — CID 23642326

IUPACtert-butyl N-[(2R)-1-[[(3R)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCN1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CCc2ccccc21
InChIInChI=1S/C25H31N3O4/c1-25(2,3)32-24(31)27-20(16-17-10-6-5-7-11-17)22(29)26-19-15-14-18-12-8-9-13-21(18)28(4)23(19)30/h5-13,19-20H,14-16H2,1-4H3,(H,26,29)(H,27,31)/t19-,20-/m1/s1
InChIKeyQQZVXBNEPMPDFW-WOJBJXKFSA-N
MW437.54 g/mol
LogP3.22
Rot. Bonds5

About tert-butyl N-[(2R)-1-[[(3R)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2R)-1-[[(3R)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 23642326) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[[(3R)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[[(3R)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID23642326
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Nametert-butyl N-[(2R)-1-[[(3R)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCN1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CCc2ccccc21
InChIInChI=1S/C25H31N3O4/c1-25(2,3)32-24(31)27-20(16-17-10-6-5-7-11-17)22(29)26-19-15-14-18-12-8-9-13-21(18)28(4)23(19)30/h5-13,19-20H,14-16H2,1-4H3,(H,26,29)(H,27,31)/t19-,20-/m1/s1
InChIKeyQQZVXBNEPMPDFW-WOJBJXKFSA-N
XLogP3.22
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(2R)-1-[[(3R)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[[(3R)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[[(3R)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 23642326) is tert-butyl N-[(2R)-1-[[(3R)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[[(3R)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[[(3R)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CN1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CCc2ccccc21.
What is the InChIKey of tert-butyl N-[(2R)-1-[[(3R)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is QQZVXBNEPMPDFW-WOJBJXKFSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-25(2,3)32-24(31)27-20(16-17-10-6-5-7-11-17)22(29)26-19-15-14-18-12-8-9-13-21(18)28(4)23(19)30/h5-13,19-20H,14-16H2,1-4H3,(H,26,29)(H,27,31)/t19-,20-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[[(3R)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[[(3R)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 437.54 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[[(3R)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 23642326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).