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

C30H34N2O4 — CID 22870560

IUPAC(2S)-2-[[(3S)-5-[(4-tert-butylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-phenylbutanoic acid
SMILESCC(C)(C)c1ccc(CN2C(=O)[C@@H](N[C@@H](CCc3ccccc3)C(=O)O)COc3ccccc32)cc1
InChIInChI=1S/C30H34N2O4/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/h4-14,16-17,24-25,31H,15,18-20H2,1-3H3,(H,34,35)/t24-,25-/m0/s1
InChIKeyYDPKUNCXLXIHIL-DQEYMECFSA-N
MW486.61 g/mol
LogP4.95
Rot. Bonds8

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

(2S)-2-[[(3S)-5-[(4-tert-butylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-phenylbutanoic acid (PubChem CID 22870560) has the molecular formula C30H34N2O4 and a molecular weight of 486.61 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-phenylbutanoic 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-phenylbutanoic acid
PubChem CID22870560
Molecular FormulaC30H34N2O4
Molecular Weight486.61 g/mol
Exact Mass486.25
IUPAC Name(2S)-2-[[(3S)-5-[(4-tert-butylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-phenylbutanoic acid
SMILESCC(C)(C)c1ccc(CN2C(=O)[C@@H](N[C@@H](CCc3ccccc3)C(=O)O)COc3ccccc32)cc1
InChIInChI=1S/C30H34N2O4/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/h4-14,16-17,24-25,31H,15,18-20H2,1-3H3,(H,34,35)/t24-,25-/m0/s1
InChIKeyYDPKUNCXLXIHIL-DQEYMECFSA-N
XLogP4.95
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-phenylbutanoic 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-phenylbutanoic acid (CID 22870560) is (2S)-2-[[(3S)-5-[(4-tert-butylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-phenylbutanoic 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-phenylbutanoic 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-phenylbutanoic 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-phenylbutanoic acid?
The InChIKey is YDPKUNCXLXIHIL-DQEYMECFSA-N. The full InChI is InChI=1S/C30H34N2O4/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/h4-14,16-17,24-25,31H,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-phenylbutanoic acid?
(2S)-2-[[(3S)-5-[(4-tert-butylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-phenylbutanoic acid has a molecular weight of 486.61 g/mol, XLogP of 4.95, 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-phenylbutanoic acid is sourced from PubChem (CID 22870560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).