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

C41H42N5O7P — CID 16729981

IUPAC[3-[[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]phenoxy]methyl-phenoxyphosphinic acid
SMILESNc1n[nH]c2ccc(CN3C(=O)N(Cc4cccc(OCP(=O)(O)Oc5ccccc5)c4)[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@H]3Cc3ccccc3)cc12
InChIInChI=1S/C41H42N5O7P/c42-40-34-22-31(19-20-35(34)43-44-40)26-46-37(24-29-13-6-2-7-14-29)39(48)38(47)36(23-28-11-4-1-5-12-28)45(41(46)49)25-30-15-10-18-33(21-30)52-27-54(50,51)53-32-16-8-3-9-17-32/h1-22,36-39,47-48H,23-27H2,(H,50,51)(H3,42,43,44)/t36-,37-,38+,39+/m1/s1
InChIKeyJJEUICPFHZLYNI-AJWAGCPHSA-N
MW747.79 g/mol
LogP6.13
Rot. Bonds13

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

[3-[[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]phenoxy]methyl-phenoxyphosphinic acid (PubChem CID 16729981) has the molecular formula C41H42N5O7P and a molecular weight of 747.79 g/mol. Its IUPAC name is [3-[[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]phenoxy]methyl-phenoxyphosphinic acid.

Molecular Properties

Compound Name[3-[[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]phenoxy]methyl-phenoxyphosphinic acid
PubChem CID16729981
Molecular FormulaC41H42N5O7P
Molecular Weight747.79 g/mol
Exact Mass747.28
IUPAC Name[3-[[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]phenoxy]methyl-phenoxyphosphinic acid
SMILESNc1n[nH]c2ccc(CN3C(=O)N(Cc4cccc(OCP(=O)(O)Oc5ccccc5)c4)[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@H]3Cc3ccccc3)cc12
InChIInChI=1S/C41H42N5O7P/c42-40-34-22-31(19-20-35(34)43-44-40)26-46-37(24-29-13-6-2-7-14-29)39(48)38(47)36(23-28-11-4-1-5-12-28)45(41(46)49)25-30-15-10-18-33(21-30)52-27-54(50,51)53-32-16-8-3-9-17-32/h1-22,36-39,47-48H,23-27H2,(H,50,51)(H3,42,43,44)/t36-,37-,38+,39+/m1/s1
InChIKeyJJEUICPFHZLYNI-AJWAGCPHSA-N
XLogP6.13
TPSA174.47 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.79
LogP ≤ 56.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]phenoxy]methyl-phenoxyphosphinic acid?
The IUPAC name of [3-[[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]phenoxy]methyl-phenoxyphosphinic acid (CID 16729981) is [3-[[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]phenoxy]methyl-phenoxyphosphinic acid.
What is the SMILES notation for [3-[[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]phenoxy]methyl-phenoxyphosphinic acid?
The canonical SMILES for [3-[[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]phenoxy]methyl-phenoxyphosphinic acid is Nc1n[nH]c2ccc(CN3C(=O)N(Cc4cccc(OCP(=O)(O)Oc5ccccc5)c4)[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@H]3Cc3ccccc3)cc12.
What is the InChIKey of [3-[[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]phenoxy]methyl-phenoxyphosphinic acid?
The InChIKey is JJEUICPFHZLYNI-AJWAGCPHSA-N. The full InChI is InChI=1S/C41H42N5O7P/c42-40-34-22-31(19-20-35(34)43-44-40)26-46-37(24-29-13-6-2-7-14-29)39(48)38(47)36(23-28-11-4-1-5-12-28)45(41(46)49)25-30-15-10-18-33(21-30)52-27-54(50,51)53-32-16-8-3-9-17-32/h1-22,36-39,47-48H,23-27H2,(H,50,51)(H3,42,43,44)/t36-,37-,38+,39+/m1/s1.
What are the key properties of [3-[[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]phenoxy]methyl-phenoxyphosphinic acid?
[3-[[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]phenoxy]methyl-phenoxyphosphinic acid has a molecular weight of 747.79 g/mol, XLogP of 6.13, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]phenoxy]methyl-phenoxyphosphinic acid is sourced from PubChem (CID 16729981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).