3-[[(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]benzoic acid

C34H33N5O5 — CID 70930697

About 3-[[(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]benzoic acid

3-[[(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]benzoic acid (PubChem CID 70930697) has the molecular formula C34H33N5O5 and a molecular weight of 591.67 g/mol. Its IUPAC name is 3-[[(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]benzoic acid.

Molecular Properties

• Compound Name: 3-[[(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]benzoic acid
• PubChem CID: 70930697
• Molecular Formula: C34H33N5O5
• Molecular Weight: 591.67 g/mol
• Exact Mass: 591.25
• IUPAC Name: 3-[[(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]benzoic acid
• SMILES: Nc1n[nH]c2ccc(CN3C(=O)N(Cc4cccc(C(=O)O)c4)C(c4ccccc4)[C@H](O)[C@@H](O)[C@H]3Cc3ccccc3)cc12
• InChI: InChI=1S/C34H33N5O5/c35-32-26-17-23(14-15-27(26)36-37-32)19-38-28(18-21-8-3-1-4-9-21)30(40)31(41)29(24-11-5-2-6-12-24)39(34(38)44)20-22-10-7-13-25(16-22)33(42)43/h1-17,28-31,40-41H,18-20H2,(H,42,43)(H3,35,36,37)/t28-,29?,30+,31+/m1/s1
• InChIKey: RBVLLLONYFSEAF-YBZGMHNUSA-N
• XLogP: 4.36
• TPSA: 156.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.67
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[(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]benzoic acid?

The IUPAC name of 3-[[(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]benzoic acid (CID 70930697) is 3-[[(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]benzoic acid.

What is the SMILES notation for 3-[[(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]benzoic acid?

The canonical SMILES for 3-[[(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]benzoic acid is Nc1n[nH]c2ccc(CN3C(=O)N(Cc4cccc(C(=O)O)c4)C(c4ccccc4)[C@H](O)[C@@H](O)[C@H]3Cc3ccccc3)cc12.

What is the InChIKey of 3-[[(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]benzoic acid?

The InChIKey is RBVLLLONYFSEAF-YBZGMHNUSA-N. The full InChI is InChI=1S/C34H33N5O5/c35-32-26-17-23(14-15-27(26)36-37-32)19-38-28(18-21-8-3-1-4-9-21)30(40)31(41)29(24-11-5-2-6-12-24)39(34(38)44)20-22-10-7-13-25(16-22)33(42)43/h1-17,28-31,40-41H,18-20H2,(H,42,43)(H3,35,36,37)/t28-,29?,30+,31+/m1/s1.

What are the key properties of 3-[[(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]benzoic acid?

3-[[(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]benzoic acid has a molecular weight of 591.67 g/mol, XLogP of 4.36, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(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]benzoic acid is sourced from PubChem (CID 70930697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).