N-(3-aminopropyl)-2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide

C38H51ClN4O5 — CID 68990713

About N-(3-aminopropyl)-2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide

N-(3-aminopropyl)-2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide (PubChem CID 68990713) has the molecular formula C38H51ClN4O5 and a molecular weight of 679.30 g/mol. Its IUPAC name is N-(3-aminopropyl)-2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-aminopropyl)-2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide
• PubChem CID: 68990713
• Molecular Formula: C38H51ClN4O5
• Molecular Weight: 679.30 g/mol
• Exact Mass: 678.35
• IUPAC Name: N-(3-aminopropyl)-2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide
• SMILES: COc1c(OCCCNCCCc2ccccc2)cccc1[C@H]1O[C@H](CC(=O)NCCCN)C(=O)N(CC(C)(C)C)c2ccc(Cl)cc21
• InChI: InChI=1S/C38H51ClN4O5/c1-38(2,3)26-43-31-18-17-28(39)24-30(31)35(48-33(37(43)45)25-34(44)42-22-10-19-40)29-15-8-16-32(36(29)46-4)47-23-11-21-41-20-9-14-27-12-6-5-7-13-27/h5-8,12-13,15-18,24,33,35,41H,9-11,14,19-23,25-26,40H2,1-4H3,(H,42,44)/t33-,35-/m1/s1
• InChIKey: DTZXJXKKGUVFKX-VLZNPVHKSA-N
• XLogP: 6.06
• TPSA: 115.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.30
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide?

The IUPAC name of N-(3-aminopropyl)-2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide (CID 68990713) is N-(3-aminopropyl)-2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide.

What is the SMILES notation for N-(3-aminopropyl)-2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide?

The canonical SMILES for N-(3-aminopropyl)-2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide is COc1c(OCCCNCCCc2ccccc2)cccc1[C@H]1O[C@H](CC(=O)NCCCN)C(=O)N(CC(C)(C)C)c2ccc(Cl)cc21.

What is the InChIKey of N-(3-aminopropyl)-2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide?

The InChIKey is DTZXJXKKGUVFKX-VLZNPVHKSA-N. The full InChI is InChI=1S/C38H51ClN4O5/c1-38(2,3)26-43-31-18-17-28(39)24-30(31)35(48-33(37(43)45)25-34(44)42-22-10-19-40)29-15-8-16-32(36(29)46-4)47-23-11-21-41-20-9-14-27-12-6-5-7-13-27/h5-8,12-13,15-18,24,33,35,41H,9-11,14,19-23,25-26,40H2,1-4H3,(H,42,44)/t33-,35-/m1/s1.

What are the key properties of N-(3-aminopropyl)-2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide?

N-(3-aminopropyl)-2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide has a molecular weight of 679.30 g/mol, XLogP of 6.06, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-aminopropyl)-2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide is sourced from PubChem (CID 68990713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).