benzyl N-[(2S)-3-methyl-1-[[(2R,6S)-1-methyl-7-oxo-2-phenyl-5,6-dihydro-2H-azepin-6-yl]amino]-1-oxobutan-2-yl]carbamate

C26H31N3O4 — CID 122184825

IUPACbenzyl N-[(2S)-3-methyl-1-[[(2R,6S)-1-methyl-7-oxo-2-phenyl-5,6-dihydro-2H-azepin-6-yl]amino]-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H]1CC=C[C@H](c2ccccc2)N(C)C1=O
InChIInChI=1S/C26H31N3O4/c1-18(2)23(28-26(32)33-17-19-11-6-4-7-12-19)24(30)27-21-15-10-16-22(29(3)25(21)31)20-13-8-5-9-14-20/h4-14,16,18,21-23H,15,17H2,1-3H3,(H,27,30)(H,28,32)/t21-,22+,23-/m0/s1
InChIKeyNNBZEYMXTVYJGH-ZRBLBEILSA-N
MW449.55 g/mol
LogP3.58
Rot. Bonds7

About benzyl N-[(2S)-3-methyl-1-[[(2R,6S)-1-methyl-7-oxo-2-phenyl-5,6-dihydro-2H-azepin-6-yl]amino]-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-3-methyl-1-[[(2R,6S)-1-methyl-7-oxo-2-phenyl-5,6-dihydro-2H-azepin-6-yl]amino]-1-oxobutan-2-yl]carbamate (PubChem CID 122184825) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is benzyl N-[(2S)-3-methyl-1-[[(2R,6S)-1-methyl-7-oxo-2-phenyl-5,6-dihydro-2H-azepin-6-yl]amino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-3-methyl-1-[[(2R,6S)-1-methyl-7-oxo-2-phenyl-5,6-dihydro-2H-azepin-6-yl]amino]-1-oxobutan-2-yl]carbamate
PubChem CID122184825
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Namebenzyl N-[(2S)-3-methyl-1-[[(2R,6S)-1-methyl-7-oxo-2-phenyl-5,6-dihydro-2H-azepin-6-yl]amino]-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H]1CC=C[C@H](c2ccccc2)N(C)C1=O
InChIInChI=1S/C26H31N3O4/c1-18(2)23(28-26(32)33-17-19-11-6-4-7-12-19)24(30)27-21-15-10-16-22(29(3)25(21)31)20-13-8-5-9-14-20/h4-14,16,18,21-23H,15,17H2,1-3H3,(H,27,30)(H,28,32)/t21-,22+,23-/m0/s1
InChIKeyNNBZEYMXTVYJGH-ZRBLBEILSA-N
XLogP3.58
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze benzyl N-[(2S)-3-methyl-1-[[(2R,6S)-1-methyl-7-oxo-2-phenyl-5,6-dihydro-2H-azepin-6-yl]amino]-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-3-methyl-1-[[(2R,6S)-1-methyl-7-oxo-2-phenyl-5,6-dihydro-2H-azepin-6-yl]amino]-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-3-methyl-1-[[(2R,6S)-1-methyl-7-oxo-2-phenyl-5,6-dihydro-2H-azepin-6-yl]amino]-1-oxobutan-2-yl]carbamate (CID 122184825) is benzyl N-[(2S)-3-methyl-1-[[(2R,6S)-1-methyl-7-oxo-2-phenyl-5,6-dihydro-2H-azepin-6-yl]amino]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-3-methyl-1-[[(2R,6S)-1-methyl-7-oxo-2-phenyl-5,6-dihydro-2H-azepin-6-yl]amino]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-3-methyl-1-[[(2R,6S)-1-methyl-7-oxo-2-phenyl-5,6-dihydro-2H-azepin-6-yl]amino]-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H]1CC=C[C@H](c2ccccc2)N(C)C1=O.
What is the InChIKey of benzyl N-[(2S)-3-methyl-1-[[(2R,6S)-1-methyl-7-oxo-2-phenyl-5,6-dihydro-2H-azepin-6-yl]amino]-1-oxobutan-2-yl]carbamate?
The InChIKey is NNBZEYMXTVYJGH-ZRBLBEILSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-18(2)23(28-26(32)33-17-19-11-6-4-7-12-19)24(30)27-21-15-10-16-22(29(3)25(21)31)20-13-8-5-9-14-20/h4-14,16,18,21-23H,15,17H2,1-3H3,(H,27,30)(H,28,32)/t21-,22+,23-/m0/s1.
What are the key properties of benzyl N-[(2S)-3-methyl-1-[[(2R,6S)-1-methyl-7-oxo-2-phenyl-5,6-dihydro-2H-azepin-6-yl]amino]-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-3-methyl-1-[[(2R,6S)-1-methyl-7-oxo-2-phenyl-5,6-dihydro-2H-azepin-6-yl]amino]-1-oxobutan-2-yl]carbamate has a molecular weight of 449.55 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-3-methyl-1-[[(2R,6S)-1-methyl-7-oxo-2-phenyl-5,6-dihydro-2H-azepin-6-yl]amino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 122184825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).