3-[2-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-3-methylphenyl]propanoic acid

C36H41ClN2O9 — CID 10122660

About 3-[2-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-3-methylphenyl]propanoic acid

3-[2-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-3-methylphenyl]propanoic acid (PubChem CID 10122660) has the molecular formula C36H41ClN2O9 and a molecular weight of 681.18 g/mol. Its IUPAC name is 3-[2-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-3-methylphenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-3-methylphenyl]propanoic acid
• PubChem CID: 10122660
• Molecular Formula: C36H41ClN2O9
• Molecular Weight: 681.18 g/mol
• Exact Mass: 680.25
• IUPAC Name: 3-[2-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-3-methylphenyl]propanoic acid
• SMILES: COc1cccc([C@H]2O[C@H](CC(=O)Nc3c(C)cccc3CCC(=O)O)C(=O)N(CC(C)(C)COC(C)=O)c3ccc(Cl)cc32)c1OC
• InChI: InChI=1S/C36H41ClN2O9/c1-21-9-7-10-23(13-16-31(42)43)32(21)38-30(41)18-29-35(44)39(19-36(3,4)20-47-22(2)40)27-15-14-24(37)17-26(27)33(48-29)25-11-8-12-28(45-5)34(25)46-6/h7-12,14-15,17,29,33H,13,16,18-20H2,1-6H3,(H,38,41)(H,42,43)/t29-,33-/m1/s1
• InChIKey: ARIVUBFWFMVPPF-CYTLCNBWSA-N
• XLogP: 6.12
• TPSA: 140.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.18
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-3-methylphenyl]propanoic acid?

The IUPAC name of 3-[2-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-3-methylphenyl]propanoic acid (CID 10122660) is 3-[2-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-3-methylphenyl]propanoic acid.

What is the SMILES notation for 3-[2-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-3-methylphenyl]propanoic acid?

The canonical SMILES for 3-[2-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-3-methylphenyl]propanoic acid is COc1cccc([C@H]2O[C@H](CC(=O)Nc3c(C)cccc3CCC(=O)O)C(=O)N(CC(C)(C)COC(C)=O)c3ccc(Cl)cc32)c1OC.

What is the InChIKey of 3-[2-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-3-methylphenyl]propanoic acid?

The InChIKey is ARIVUBFWFMVPPF-CYTLCNBWSA-N. The full InChI is InChI=1S/C36H41ClN2O9/c1-21-9-7-10-23(13-16-31(42)43)32(21)38-30(41)18-29-35(44)39(19-36(3,4)20-47-22(2)40)27-15-14-24(37)17-26(27)33(48-29)25-11-8-12-28(45-5)34(25)46-6/h7-12,14-15,17,29,33H,13,16,18-20H2,1-6H3,(H,38,41)(H,42,43)/t29-,33-/m1/s1.

What are the key properties of 3-[2-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-3-methylphenyl]propanoic acid?

3-[2-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-3-methylphenyl]propanoic acid has a molecular weight of 681.18 g/mol, XLogP of 6.12, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-3-methylphenyl]propanoic acid is sourced from PubChem (CID 10122660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).