(2S)-2-[[5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-6-[4-(2-methoxyphenyl)piperazin-1-yl]hexanoic acid

C28H36N4O7 — CID 70047513

About (2S)-2-[[5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-6-[4-(2-methoxyphenyl)piperazin-1-yl]hexanoic acid

(2S)-2-[[5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-6-[4-(2-methoxyphenyl)piperazin-1-yl]hexanoic acid (PubChem CID 70047513) has the molecular formula C28H36N4O7 and a molecular weight of 540.62 g/mol. Its IUPAC name is (2S)-2-[[5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-6-[4-(2-methoxyphenyl)piperazin-1-yl]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-6-[4-(2-methoxyphenyl)piperazin-1-yl]hexanoic acid
• PubChem CID: 70047513
• Molecular Formula: C28H36N4O7
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.26
• IUPAC Name: (2S)-2-[[5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-6-[4-(2-methoxyphenyl)piperazin-1-yl]hexanoic acid
• SMILES: COc1ccccc1N1CCN(CCCC[C@H](NC2COc3ccccc3N(CC(=O)O)C2=O)C(=O)O)CC1
• InChI: InChI=1S/C28H36N4O7/c1-38-24-11-4-2-9-22(24)31-16-14-30(15-17-31)13-7-6-8-20(28(36)37)29-21-19-39-25-12-5-3-10-23(25)32(27(21)35)18-26(33)34/h2-5,9-12,20-21,29H,6-8,13-19H2,1H3,(H,33,34)(H,36,37)/t20-,21?/m0/s1
• InChIKey: PHANGCKYCQUBOQ-BGERDNNASA-N
• XLogP: 1.91
• TPSA: 131.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-6-[4-(2-methoxyphenyl)piperazin-1-yl]hexanoic acid?

The IUPAC name of (2S)-2-[[5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-6-[4-(2-methoxyphenyl)piperazin-1-yl]hexanoic acid (CID 70047513) is (2S)-2-[[5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-6-[4-(2-methoxyphenyl)piperazin-1-yl]hexanoic acid.

What is the SMILES notation for (2S)-2-[[5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-6-[4-(2-methoxyphenyl)piperazin-1-yl]hexanoic acid?

The canonical SMILES for (2S)-2-[[5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-6-[4-(2-methoxyphenyl)piperazin-1-yl]hexanoic acid is COc1ccccc1N1CCN(CCCC[C@H](NC2COc3ccccc3N(CC(=O)O)C2=O)C(=O)O)CC1.

What is the InChIKey of (2S)-2-[[5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-6-[4-(2-methoxyphenyl)piperazin-1-yl]hexanoic acid?

The InChIKey is PHANGCKYCQUBOQ-BGERDNNASA-N. The full InChI is InChI=1S/C28H36N4O7/c1-38-24-11-4-2-9-22(24)31-16-14-30(15-17-31)13-7-6-8-20(28(36)37)29-21-19-39-25-12-5-3-10-23(25)32(27(21)35)18-26(33)34/h2-5,9-12,20-21,29H,6-8,13-19H2,1H3,(H,33,34)(H,36,37)/t20-,21?/m0/s1.

What are the key properties of (2S)-2-[[5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-6-[4-(2-methoxyphenyl)piperazin-1-yl]hexanoic acid?

(2S)-2-[[5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-6-[4-(2-methoxyphenyl)piperazin-1-yl]hexanoic acid has a molecular weight of 540.62 g/mol, XLogP of 1.91, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-6-[4-(2-methoxyphenyl)piperazin-1-yl]hexanoic acid is sourced from PubChem (CID 70047513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).