(4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-3-[(4-phenylmethoxyphenyl)methyl]-1,3-diazepan-2-one

C41H41N5O4 — CID 16729970

About (4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-3-[(4-phenylmethoxyphenyl)methyl]-1,3-diazepan-2-one

(4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-3-[(4-phenylmethoxyphenyl)methyl]-1,3-diazepan-2-one (PubChem CID 16729970) has the molecular formula C41H41N5O4 and a molecular weight of 667.81 g/mol. Its IUPAC name is (4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-3-[(4-phenylmethoxyphenyl)methyl]-1,3-diazepan-2-one.

Molecular Properties

• Compound Name: (4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-3-[(4-phenylmethoxyphenyl)methyl]-1,3-diazepan-2-one
• PubChem CID: 16729970
• Molecular Formula: C41H41N5O4
• Molecular Weight: 667.81 g/mol
• Exact Mass: 667.32
• IUPAC Name: (4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-3-[(4-phenylmethoxyphenyl)methyl]-1,3-diazepan-2-one
• SMILES: Nc1n[nH]c2ccc(CN3C(=O)N(Cc4ccc(OCc5ccccc5)cc4)[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@H]3Cc3ccccc3)cc12
• InChI: InChI=1S/C41H41N5O4/c42-40-34-22-32(18-21-35(34)43-44-40)26-46-37(24-29-12-6-2-7-13-29)39(48)38(47)36(23-28-10-4-1-5-11-28)45(41(46)49)25-30-16-19-33(20-17-30)50-27-31-14-8-3-9-15-31/h1-22,36-39,47-48H,23-27H2,(H3,42,43,44)/t36-,37-,38+,39+/m1/s1
• InChIKey: IFWFHSCJJDPRGB-AJWAGCPHSA-N
• XLogP: 6.11
• TPSA: 127.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.81
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-3-[(4-phenylmethoxyphenyl)methyl]-1,3-diazepan-2-one?

The IUPAC name of (4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-3-[(4-phenylmethoxyphenyl)methyl]-1,3-diazepan-2-one (CID 16729970) is (4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-3-[(4-phenylmethoxyphenyl)methyl]-1,3-diazepan-2-one.

What is the SMILES notation for (4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-3-[(4-phenylmethoxyphenyl)methyl]-1,3-diazepan-2-one?

The canonical SMILES for (4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-3-[(4-phenylmethoxyphenyl)methyl]-1,3-diazepan-2-one is Nc1n[nH]c2ccc(CN3C(=O)N(Cc4ccc(OCc5ccccc5)cc4)[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@H]3Cc3ccccc3)cc12.

What is the InChIKey of (4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-3-[(4-phenylmethoxyphenyl)methyl]-1,3-diazepan-2-one?

The InChIKey is IFWFHSCJJDPRGB-AJWAGCPHSA-N. The full InChI is InChI=1S/C41H41N5O4/c42-40-34-22-32(18-21-35(34)43-44-40)26-46-37(24-29-12-6-2-7-13-29)39(48)38(47)36(23-28-10-4-1-5-11-28)45(41(46)49)25-30-16-19-33(20-17-30)50-27-31-14-8-3-9-15-31/h1-22,36-39,47-48H,23-27H2,(H3,42,43,44)/t36-,37-,38+,39+/m1/s1.

What are the key properties of (4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-3-[(4-phenylmethoxyphenyl)methyl]-1,3-diazepan-2-one?

(4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-3-[(4-phenylmethoxyphenyl)methyl]-1,3-diazepan-2-one has a molecular weight of 667.81 g/mol, XLogP of 6.11, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-3-[(4-phenylmethoxyphenyl)methyl]-1,3-diazepan-2-one is sourced from PubChem (CID 16729970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).