methyl (2R)-2-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-methylpentanoate

C31H41ClN2O7 — CID 70033771

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

methyl (2R)-2-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-methylpentanoate (PubChem CID 70033771) has the molecular formula C31H41ClN2O7 and a molecular weight of 589.13 g/mol. Its IUPAC name is methyl (2R)-2-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-methylpentanoate
• PubChem CID: 70033771
• Molecular Formula: C31H41ClN2O7
• Molecular Weight: 589.13 g/mol
• Exact Mass: 588.26
• IUPAC Name: methyl (2R)-2-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-methylpentanoate
• SMILES: COC(=O)[C@@H](CC(C)C)NC(=O)C[C@H]1O[C@H](c2cccc(OC)c2OC)c2cc(Cl)ccc2N(CC(C)(C)C)C1=O
• InChI: InChI=1S/C31H41ClN2O7/c1-18(2)14-22(30(37)40-8)33-26(35)16-25-29(36)34(17-31(3,4)5)23-13-12-19(32)15-21(23)27(41-25)20-10-9-11-24(38-6)28(20)39-7/h9-13,15,18,22,25,27H,14,16-17H2,1-8H3,(H,33,35)/t22-,25-,27-/m1/s1
• InChIKey: HFEQTLSAGUPXHZ-AVPJRLCVSA-N
• XLogP: 5.32
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.13
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl (2R)-2-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-methylpentanoate (CID 70033771) is methyl (2R)-2-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-methylpentanoate.

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

The canonical SMILES for methyl (2R)-2-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-methylpentanoate is COC(=O)[C@@H](CC(C)C)NC(=O)C[C@H]1O[C@H](c2cccc(OC)c2OC)c2cc(Cl)ccc2N(CC(C)(C)C)C1=O.

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

The InChIKey is HFEQTLSAGUPXHZ-AVPJRLCVSA-N. The full InChI is InChI=1S/C31H41ClN2O7/c1-18(2)14-22(30(37)40-8)33-26(35)16-25-29(36)34(17-31(3,4)5)23-13-12-19(32)15-21(23)27(41-25)20-10-9-11-24(38-6)28(20)39-7/h9-13,15,18,22,25,27H,14,16-17H2,1-8H3,(H,33,35)/t22-,25-,27-/m1/s1.

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

methyl (2R)-2-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-methylpentanoate has a molecular weight of 589.13 g/mol, XLogP of 5.32, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-methylpentanoate is sourced from PubChem (CID 70033771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).