methyl 4-[3-[[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]-4-methoxyphenyl]butanoate

C38H45ClN2O10 — CID 70036481

About methyl 4-[3-[[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]-4-methoxyphenyl]butanoate

methyl 4-[3-[[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]-4-methoxyphenyl]butanoate (PubChem CID 70036481) has the molecular formula C38H45ClN2O10 and a molecular weight of 725.23 g/mol. Its IUPAC name is methyl 4-[3-[[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]-4-methoxyphenyl]butanoate.

Molecular Properties

• Compound Name: methyl 4-[3-[[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]-4-methoxyphenyl]butanoate
• PubChem CID: 70036481
• Molecular Formula: C38H45ClN2O10
• Molecular Weight: 725.23 g/mol
• Exact Mass: 724.28
• IUPAC Name: methyl 4-[3-[[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]-4-methoxyphenyl]butanoate
• SMILES: COC(=O)CCCc1ccc(OC)c(NC(=O)C[C@H]2O[C@H](c3cccc(OC)c3OC)c3cc(Cl)ccc3N(CC(C)(C)COC(C)=O)C2=O)c1
• InChI: InChI=1S/C38H45ClN2O10/c1-23(42)50-22-38(2,3)21-41-29-16-15-25(39)19-27(29)35(26-11-9-12-31(47-5)36(26)49-7)51-32(37(41)45)20-33(43)40-28-18-24(14-17-30(28)46-4)10-8-13-34(44)48-6/h9,11-12,14-19,32,35H,8,10,13,20-22H2,1-7H3,(H,40,43)/t32-,35-/m1/s1
• InChIKey: ITUNDJPPVHVHJK-FHPVIJFVSA-N
• XLogP: 6.30
• TPSA: 138.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.23
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[[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]-4-methoxyphenyl]butanoate?

The IUPAC name of methyl 4-[3-[[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]-4-methoxyphenyl]butanoate (CID 70036481) is methyl 4-[3-[[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]-4-methoxyphenyl]butanoate.

What is the SMILES notation for methyl 4-[3-[[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]-4-methoxyphenyl]butanoate?

The canonical SMILES for methyl 4-[3-[[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]-4-methoxyphenyl]butanoate is COC(=O)CCCc1ccc(OC)c(NC(=O)C[C@H]2O[C@H](c3cccc(OC)c3OC)c3cc(Cl)ccc3N(CC(C)(C)COC(C)=O)C2=O)c1.

What is the InChIKey of methyl 4-[3-[[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]-4-methoxyphenyl]butanoate?

The InChIKey is ITUNDJPPVHVHJK-FHPVIJFVSA-N. The full InChI is InChI=1S/C38H45ClN2O10/c1-23(42)50-22-38(2,3)21-41-29-16-15-25(39)19-27(29)35(26-11-9-12-31(47-5)36(26)49-7)51-32(37(41)45)20-33(43)40-28-18-24(14-17-30(28)46-4)10-8-13-34(44)48-6/h9,11-12,14-19,32,35H,8,10,13,20-22H2,1-7H3,(H,40,43)/t32-,35-/m1/s1.

What are the key properties of methyl 4-[3-[[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]-4-methoxyphenyl]butanoate?

methyl 4-[3-[[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]-4-methoxyphenyl]butanoate has a molecular weight of 725.23 g/mol, XLogP of 6.30, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[[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]-4-methoxyphenyl]butanoate is sourced from PubChem (CID 70036481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).