(2S)-2-[[(3S)-5-[(4-tert-butylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-cyclohexylbutanoic acid

C30H40N2O4 — CID 22870546

About (2S)-2-[[(3S)-5-[(4-tert-butylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-cyclohexylbutanoic acid

(2S)-2-[[(3S)-5-[(4-tert-butylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-cyclohexylbutanoic acid (PubChem CID 22870546) has the molecular formula C30H40N2O4 and a molecular weight of 492.66 g/mol. Its IUPAC name is (2S)-2-[[(3S)-5-[(4-tert-butylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-cyclohexylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(3S)-5-[(4-tert-butylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-cyclohexylbutanoic acid
• PubChem CID: 22870546
• Molecular Formula: C30H40N2O4
• Molecular Weight: 492.66 g/mol
• Exact Mass: 492.30
• IUPAC Name: (2S)-2-[[(3S)-5-[(4-tert-butylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-cyclohexylbutanoic acid
• SMILES: CC(C)(C)c1ccc(CN2C(=O)[C@@H](N[C@@H](CCC3CCCCC3)C(=O)O)COc3ccccc32)cc1
• InChI: InChI=1S/C30H40N2O4/c1-30(2,3)23-16-13-22(14-17-23)19-32-26-11-7-8-12-27(26)36-20-25(28(32)33)31-24(29(34)35)18-15-21-9-5-4-6-10-21/h7-8,11-14,16-17,21,24-25,31H,4-6,9-10,15,18-20H2,1-3H3,(H,34,35)/t24-,25-/m0/s1
• InChIKey: XFHZLZJZXHDDPP-DQEYMECFSA-N
• XLogP: 5.68
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.66
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S)-5-[(4-tert-butylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-cyclohexylbutanoic acid?

The IUPAC name of (2S)-2-[[(3S)-5-[(4-tert-butylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-cyclohexylbutanoic acid (CID 22870546) is (2S)-2-[[(3S)-5-[(4-tert-butylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-cyclohexylbutanoic acid.

What is the SMILES notation for (2S)-2-[[(3S)-5-[(4-tert-butylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-cyclohexylbutanoic acid?

The canonical SMILES for (2S)-2-[[(3S)-5-[(4-tert-butylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-cyclohexylbutanoic acid is CC(C)(C)c1ccc(CN2C(=O)[C@@H](N[C@@H](CCC3CCCCC3)C(=O)O)COc3ccccc32)cc1.

What is the InChIKey of (2S)-2-[[(3S)-5-[(4-tert-butylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-cyclohexylbutanoic acid?

The InChIKey is XFHZLZJZXHDDPP-DQEYMECFSA-N. The full InChI is InChI=1S/C30H40N2O4/c1-30(2,3)23-16-13-22(14-17-23)19-32-26-11-7-8-12-27(26)36-20-25(28(32)33)31-24(29(34)35)18-15-21-9-5-4-6-10-21/h7-8,11-14,16-17,21,24-25,31H,4-6,9-10,15,18-20H2,1-3H3,(H,34,35)/t24-,25-/m0/s1.

What are the key properties of (2S)-2-[[(3S)-5-[(4-tert-butylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-cyclohexylbutanoic acid?

(2S)-2-[[(3S)-5-[(4-tert-butylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-cyclohexylbutanoic acid has a molecular weight of 492.66 g/mol, XLogP of 5.68, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(3S)-5-[(4-tert-butylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-cyclohexylbutanoic acid is sourced from PubChem (CID 22870546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).