2-[[2-[(3S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]acetic acid;hydrochloride

C37H47Cl2N3O7 — CID 68992144

About 2-[[2-[(3S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]acetic acid;hydrochloride

2-[[2-[(3S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]acetic acid;hydrochloride (PubChem CID 68992144) has the molecular formula C37H47Cl2N3O7 and a molecular weight of 716.70 g/mol. Its IUPAC name is 2-[[2-[(3S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]acetic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-[[2-[(3S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]acetic acid;hydrochloride
• PubChem CID: 68992144
• Molecular Formula: C37H47Cl2N3O7
• Molecular Weight: 716.70 g/mol
• Exact Mass: 715.28
• IUPAC Name: 2-[[2-[(3S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]acetic acid;hydrochloride
• SMILES: COc1c(OCCCNCCCc2ccccc2)cccc1[C@@H]1O[C@@H](CC(=O)NCC(=O)O)C(=O)N(CC(C)(C)C)c2ccc(Cl)cc21.Cl
• InChI: InChI=1S/C37H46ClN3O7.ClH/c1-37(2,3)24-41-29-17-16-26(38)21-28(29)34(48-31(36(41)45)22-32(42)40-23-33(43)44)27-14-8-15-30(35(27)46-4)47-20-10-19-39-18-9-13-25-11-6-5-7-12-25;/h5-8,11-12,14-17,21,31,34,39H,9-10,13,18-20,22-24H2,1-4H3,(H,40,42)(H,43,44);1H/t31-,34-;/m0./s1
• InChIKey: PUHLSJMFQUANNS-VBQORPTDSA-N
• XLogP: 6.22
• TPSA: 126.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.70
LogP ≤ 5	6.22
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 2-[[2-[(3S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]acetic acid;hydrochloride?

The IUPAC name of 2-[[2-[(3S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]acetic acid;hydrochloride (CID 68992144) is 2-[[2-[(3S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]acetic acid;hydrochloride.

What is the SMILES notation for 2-[[2-[(3S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]acetic acid;hydrochloride?

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

What is the InChIKey of 2-[[2-[(3S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]acetic acid;hydrochloride?

The InChIKey is PUHLSJMFQUANNS-VBQORPTDSA-N. The full InChI is InChI=1S/C37H46ClN3O7.ClH/c1-37(2,3)24-41-29-17-16-26(38)21-28(29)34(48-31(36(41)45)22-32(42)40-23-33(43)44)27-14-8-15-30(35(27)46-4)47-20-10-19-39-18-9-13-25-11-6-5-7-12-25;/h5-8,11-12,14-17,21,31,34,39H,9-10,13,18-20,22-24H2,1-4H3,(H,40,42)(H,43,44);1H/t31-,34-;/m0./s1.

What are the key properties of 2-[[2-[(3S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]acetic acid;hydrochloride?

2-[[2-[(3S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]acetic acid;hydrochloride has a molecular weight of 716.70 g/mol, XLogP of 6.22, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(3S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]acetic acid;hydrochloride is sourced from PubChem (CID 68992144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).