3-[[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]benzoyl]amino]propylphosphonic acid

C38H43N6O7P — CID 16729992

IUPAC3-[[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]benzoyl]amino]propylphosphonic acid
SMILESNc1n[nH]c2ccc(CN3C(=O)N(Cc4cccc(C(=O)NCCCP(=O)(O)O)c4)[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@H]3Cc3ccccc3)cc12
InChIInChI=1S/C38H43N6O7P/c39-36-30-20-28(15-16-31(30)41-42-36)24-44-33(22-26-11-5-2-6-12-26)35(46)34(45)32(21-25-9-3-1-4-10-25)43(38(44)48)23-27-13-7-14-29(19-27)37(47)40-17-8-18-52(49,50)51/h1-7,9-16,19-20,32-35,45-46H,8,17-18,21-24H2,(H,40,47)(H3,39,41,42)(H2,49,50,51)/t32-,33-,34+,35+/m1/s1
InChIKeyGCIDUVNAFVNHTI-WDKGQIBQSA-N
MW726.77 g/mol
LogP3.82
Rot. Bonds13

About 3-[[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]benzoyl]amino]propylphosphonic acid

3-[[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]benzoyl]amino]propylphosphonic acid (PubChem CID 16729992) has the molecular formula C38H43N6O7P and a molecular weight of 726.77 g/mol. Its IUPAC name is 3-[[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]benzoyl]amino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[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]benzoyl]amino]propylphosphonic acid
PubChem CID16729992
Molecular FormulaC38H43N6O7P
Molecular Weight726.77 g/mol
Exact Mass726.29
IUPAC Name3-[[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]benzoyl]amino]propylphosphonic acid
SMILESNc1n[nH]c2ccc(CN3C(=O)N(Cc4cccc(C(=O)NCCCP(=O)(O)O)c4)[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@H]3Cc3ccccc3)cc12
InChIInChI=1S/C38H43N6O7P/c39-36-30-20-28(15-16-31(30)41-42-36)24-44-33(22-26-11-5-2-6-12-26)35(46)34(45)32(21-25-9-3-1-4-10-25)43(38(44)48)23-27-13-7-14-29(19-27)37(47)40-17-8-18-52(49,50)51/h1-7,9-16,19-20,32-35,45-46H,8,17-18,21-24H2,(H,40,47)(H3,39,41,42)(H2,49,50,51)/t32-,33-,34+,35+/m1/s1
InChIKeyGCIDUVNAFVNHTI-WDKGQIBQSA-N
XLogP3.82
TPSA205.34 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.77
LogP ≤ 53.82
H-Bond Donors ≤ 57
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-[[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]benzoyl]amino]propylphosphonic acid with MolForge

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Related Compounds

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]-N-[3-[[(1S)-1-(4-methyl-1,3-dioxetan-2-yl)ethoxy]-phenoxyphosphoryl]propyl]benzamide
CID 89111659
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
(4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-3,4,7-tribenzyl-5,6-dihydroxy-1,3-diazepan-2-one;butane;propane
CID 91239350
(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
3-[[(7R,8S,9S)-6-[(3-amino-1H-indazol-5-yl)methyl]-8,9-dihydroxy-5-oxo-2,7-diphenyl-4,6-diazaspiro[2.6]nonan-4-yl]methyl]-N-(2-diethoxyphosphorylethyl)benzamide
CID 143072814
3-[[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[3-(methylcarbamoyl)phenyl]-2-oxo-1,3-diazepan-1-yl]methyl]-N-methylbenzamide
CID 102317126
3-[[(5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[(4-phenylmethoxyphenyl)methyl]-1,3-diazepan-1-yl]methyl]benzoic acid
CID 142824562
3-benzamidopropylphosphonic acid
CID 59131688
(3aS,8R,8aS)-7-[(3-amino-1H-indazol-5-yl)methyl]-8-benzyl-5-[(3-butoxyphenyl)methyl]-2,2-dimethyl-4-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
CID 70930673
5-[[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-(1H-indazol-5-ylmethyl)-2-oxo-1,3-diazepan-1-yl]methyl]-2-fluorobenzamide
CID 515857
(4R,5S,6R,7R)-4,7-dibenzyl-5,6-dihydroxy-1-[[4-(hydroxymethyl)phenyl]methyl]-3-(5-hydroxypentyl)-1,3-diazepan-2-one
CID 10256533
3-amino-N-[(3-methylphenyl)methyl]-1H-indazole-5-carboxamide
CID 70796334

Frequently Asked Questions

What is the IUPAC name of 3-[[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]benzoyl]amino]propylphosphonic acid?
The IUPAC name of 3-[[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]benzoyl]amino]propylphosphonic acid (CID 16729992) is 3-[[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]benzoyl]amino]propylphosphonic acid.
What is the SMILES notation for 3-[[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]benzoyl]amino]propylphosphonic acid?
The canonical SMILES for 3-[[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]benzoyl]amino]propylphosphonic acid is Nc1n[nH]c2ccc(CN3C(=O)N(Cc4cccc(C(=O)NCCCP(=O)(O)O)c4)[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@H]3Cc3ccccc3)cc12.
What is the InChIKey of 3-[[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]benzoyl]amino]propylphosphonic acid?
The InChIKey is GCIDUVNAFVNHTI-WDKGQIBQSA-N. The full InChI is InChI=1S/C38H43N6O7P/c39-36-30-20-28(15-16-31(30)41-42-36)24-44-33(22-26-11-5-2-6-12-26)35(46)34(45)32(21-25-9-3-1-4-10-25)43(38(44)48)23-27-13-7-14-29(19-27)37(47)40-17-8-18-52(49,50)51/h1-7,9-16,19-20,32-35,45-46H,8,17-18,21-24H2,(H,40,47)(H3,39,41,42)(H2,49,50,51)/t32-,33-,34+,35+/m1/s1.
What are the key properties of 3-[[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]benzoyl]amino]propylphosphonic acid?
3-[[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]benzoyl]amino]propylphosphonic acid has a molecular weight of 726.77 g/mol, XLogP of 3.82, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[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]benzoyl]amino]propylphosphonic acid is sourced from PubChem (CID 16729992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).