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]propoxymethylphosphonic acid

C31H38N5O7P — CID 16730001

IUPAC3-[(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]propoxymethylphosphonic acid
SMILESNc1n[nH]c2ccc(CN3C(=O)N(CCCOCP(=O)(O)O)[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@H]3Cc3ccccc3)cc12
InChIInChI=1S/C31H38N5O7P/c32-30-24-16-23(12-13-25(24)33-34-30)19-36-27(18-22-10-5-2-6-11-22)29(38)28(37)26(17-21-8-3-1-4-9-21)35(31(36)39)14-7-15-43-20-44(40,41)42/h1-6,8-13,16,26-29,37-38H,7,14-15,17-20H2,(H3,32,33,34)(H2,40,41,42)/t26-,27-,28+,29+/m1/s1
InChIKeyXIUSTGPFOUPZCX-GKQHHHCTSA-N
MW623.65 g/mol
LogP2.87
Rot. Bonds12

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]propoxymethylphosphonic 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]propoxymethylphosphonic acid (PubChem CID 16730001) has the molecular formula C31H38N5O7P and a molecular weight of 623.65 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]propoxymethylphosphonic acid.

Molecular Properties

Compound Name3-[(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]propoxymethylphosphonic acid
PubChem CID16730001
Molecular FormulaC31H38N5O7P
Molecular Weight623.65 g/mol
Exact Mass623.25
IUPAC Name3-[(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]propoxymethylphosphonic acid
SMILESNc1n[nH]c2ccc(CN3C(=O)N(CCCOCP(=O)(O)O)[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@H]3Cc3ccccc3)cc12
InChIInChI=1S/C31H38N5O7P/c32-30-24-16-23(12-13-25(24)33-34-30)19-36-27(18-22-10-5-2-6-11-22)29(38)28(37)26(17-21-8-3-1-4-9-21)35(31(36)39)14-7-15-43-20-44(40,41)42/h1-6,8-13,16,26-29,37-38H,7,14-15,17-20H2,(H3,32,33,34)(H2,40,41,42)/t26-,27-,28+,29+/m1/s1
InChIKeyXIUSTGPFOUPZCX-GKQHHHCTSA-N
XLogP2.87
TPSA185.47 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.65
LogP ≤ 52.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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]propoxymethylphosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]propoxymethylphosphonic 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]propoxymethylphosphonic acid (CID 16730001) 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]propoxymethylphosphonic 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]propoxymethylphosphonic 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]propoxymethylphosphonic acid is Nc1n[nH]c2ccc(CN3C(=O)N(CCCOCP(=O)(O)O)[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]propoxymethylphosphonic acid?
The InChIKey is XIUSTGPFOUPZCX-GKQHHHCTSA-N. The full InChI is InChI=1S/C31H38N5O7P/c32-30-24-16-23(12-13-25(24)33-34-30)19-36-27(18-22-10-5-2-6-11-22)29(38)28(37)26(17-21-8-3-1-4-9-21)35(31(36)39)14-7-15-43-20-44(40,41)42/h1-6,8-13,16,26-29,37-38H,7,14-15,17-20H2,(H3,32,33,34)(H2,40,41,42)/t26-,27-,28+,29+/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]propoxymethylphosphonic 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]propoxymethylphosphonic acid has a molecular weight of 623.65 g/mol, XLogP of 2.87, 12 rotatable bonds, 6 hydrogen bond donors, and 7 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]propoxymethylphosphonic acid is sourced from PubChem (CID 16730001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).