[4-[[(4R,5S,6S)-3-[(3-amino-1H-indazol-5-yl)methyl]-4-benzyl-5,6-dihydroxy-2-oxo-7-phenyl-1,3-diazepan-1-yl]methyl]phenoxy]methylphosphonic acid

C34H36N5O7P — CID 70930672

About [4-[[(4R,5S,6S)-3-[(3-amino-1H-indazol-5-yl)methyl]-4-benzyl-5,6-dihydroxy-2-oxo-7-phenyl-1,3-diazepan-1-yl]methyl]phenoxy]methylphosphonic acid

[4-[[(4R,5S,6S)-3-[(3-amino-1H-indazol-5-yl)methyl]-4-benzyl-5,6-dihydroxy-2-oxo-7-phenyl-1,3-diazepan-1-yl]methyl]phenoxy]methylphosphonic acid (PubChem CID 70930672) has the molecular formula C34H36N5O7P and a molecular weight of 657.66 g/mol. Its IUPAC name is [4-[[(4R,5S,6S)-3-[(3-amino-1H-indazol-5-yl)methyl]-4-benzyl-5,6-dihydroxy-2-oxo-7-phenyl-1,3-diazepan-1-yl]methyl]phenoxy]methylphosphonic acid.

Molecular Properties

• Compound Name: [4-[[(4R,5S,6S)-3-[(3-amino-1H-indazol-5-yl)methyl]-4-benzyl-5,6-dihydroxy-2-oxo-7-phenyl-1,3-diazepan-1-yl]methyl]phenoxy]methylphosphonic acid
• PubChem CID: 70930672
• Molecular Formula: C34H36N5O7P
• Molecular Weight: 657.66 g/mol
• Exact Mass: 657.24
• IUPAC Name: [4-[[(4R,5S,6S)-3-[(3-amino-1H-indazol-5-yl)methyl]-4-benzyl-5,6-dihydroxy-2-oxo-7-phenyl-1,3-diazepan-1-yl]methyl]phenoxy]methylphosphonic acid
• SMILES: Nc1n[nH]c2ccc(CN3C(=O)N(Cc4ccc(OCP(=O)(O)O)cc4)C(c4ccccc4)[C@H](O)[C@@H](O)[C@H]3Cc3ccccc3)cc12
• InChI: InChI=1S/C34H36N5O7P/c35-33-27-17-24(13-16-28(27)36-37-33)20-38-29(18-22-7-3-1-4-8-22)31(40)32(41)30(25-9-5-2-6-10-25)39(34(38)42)19-23-11-14-26(15-12-23)46-21-47(43,44)45/h1-17,29-32,40-41H,18-21H2,(H3,35,36,37)(H2,43,44,45)/t29-,30?,31+,32+/m1/s1
• InChIKey: DPTWAWSJPQHEKR-JZJNTNSZSA-N
• XLogP: 4.17
• TPSA: 185.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.66
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(4R,5S,6S)-3-[(3-amino-1H-indazol-5-yl)methyl]-4-benzyl-5,6-dihydroxy-2-oxo-7-phenyl-1,3-diazepan-1-yl]methyl]phenoxy]methylphosphonic acid?

The IUPAC name of [4-[[(4R,5S,6S)-3-[(3-amino-1H-indazol-5-yl)methyl]-4-benzyl-5,6-dihydroxy-2-oxo-7-phenyl-1,3-diazepan-1-yl]methyl]phenoxy]methylphosphonic acid (CID 70930672) is [4-[[(4R,5S,6S)-3-[(3-amino-1H-indazol-5-yl)methyl]-4-benzyl-5,6-dihydroxy-2-oxo-7-phenyl-1,3-diazepan-1-yl]methyl]phenoxy]methylphosphonic acid.

What is the SMILES notation for [4-[[(4R,5S,6S)-3-[(3-amino-1H-indazol-5-yl)methyl]-4-benzyl-5,6-dihydroxy-2-oxo-7-phenyl-1,3-diazepan-1-yl]methyl]phenoxy]methylphosphonic acid?

The canonical SMILES for [4-[[(4R,5S,6S)-3-[(3-amino-1H-indazol-5-yl)methyl]-4-benzyl-5,6-dihydroxy-2-oxo-7-phenyl-1,3-diazepan-1-yl]methyl]phenoxy]methylphosphonic acid is Nc1n[nH]c2ccc(CN3C(=O)N(Cc4ccc(OCP(=O)(O)O)cc4)C(c4ccccc4)[C@H](O)[C@@H](O)[C@H]3Cc3ccccc3)cc12.

What is the InChIKey of [4-[[(4R,5S,6S)-3-[(3-amino-1H-indazol-5-yl)methyl]-4-benzyl-5,6-dihydroxy-2-oxo-7-phenyl-1,3-diazepan-1-yl]methyl]phenoxy]methylphosphonic acid?

The InChIKey is DPTWAWSJPQHEKR-JZJNTNSZSA-N. The full InChI is InChI=1S/C34H36N5O7P/c35-33-27-17-24(13-16-28(27)36-37-33)20-38-29(18-22-7-3-1-4-8-22)31(40)32(41)30(25-9-5-2-6-10-25)39(34(38)42)19-23-11-14-26(15-12-23)46-21-47(43,44)45/h1-17,29-32,40-41H,18-21H2,(H3,35,36,37)(H2,43,44,45)/t29-,30?,31+,32+/m1/s1.

What are the key properties of [4-[[(4R,5S,6S)-3-[(3-amino-1H-indazol-5-yl)methyl]-4-benzyl-5,6-dihydroxy-2-oxo-7-phenyl-1,3-diazepan-1-yl]methyl]phenoxy]methylphosphonic acid?

[4-[[(4R,5S,6S)-3-[(3-amino-1H-indazol-5-yl)methyl]-4-benzyl-5,6-dihydroxy-2-oxo-7-phenyl-1,3-diazepan-1-yl]methyl]phenoxy]methylphosphonic acid has a molecular weight of 657.66 g/mol, XLogP of 4.17, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(4R,5S,6S)-3-[(3-amino-1H-indazol-5-yl)methyl]-4-benzyl-5,6-dihydroxy-2-oxo-7-phenyl-1,3-diazepan-1-yl]methyl]phenoxy]methylphosphonic acid is sourced from PubChem (CID 70930672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).