[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]methylphosphonic acid

C35H38N5O7P — CID 16729979

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]methylphosphonic acid
SMILESNc1n[nH]c2ccc(CN3C(=O)N(Cc4cccc(OCP(=O)(O)O)c4)[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@H]3Cc3ccccc3)cc12
InChIInChI=1S/C35H38N5O7P/c36-34-28-17-26(14-15-29(28)37-38-34)21-40-31(19-24-10-5-2-6-11-24)33(42)32(41)30(18-23-8-3-1-4-9-23)39(35(40)43)20-25-12-7-13-27(16-25)47-22-48(44,45)46/h1-17,30-33,41-42H,18-22H2,(H3,36,37,38)(H2,44,45,46)/t30-,31-,32+,33+/m1/s1
InChIKeyPTBPCJFVFDPVNW-FYZVQMPESA-N
MW671.69 g/mol
LogP4.04
Rot. Bonds11

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]methylphosphonic 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]methylphosphonic acid (PubChem CID 16729979) has the molecular formula C35H38N5O7P and a molecular weight of 671.69 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]methylphosphonic 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]methylphosphonic acid
PubChem CID16729979
Molecular FormulaC35H38N5O7P
Molecular Weight671.69 g/mol
Exact Mass671.25
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]methylphosphonic acid
SMILESNc1n[nH]c2ccc(CN3C(=O)N(Cc4cccc(OCP(=O)(O)O)c4)[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@H]3Cc3ccccc3)cc12
InChIInChI=1S/C35H38N5O7P/c36-34-28-17-26(14-15-29(28)37-38-34)21-40-31(19-24-10-5-2-6-11-24)33(42)32(41)30(18-23-8-3-1-4-9-23)39(35(40)43)20-25-12-7-13-27(16-25)47-22-48(44,45)46/h1-17,30-33,41-42H,18-22H2,(H3,36,37,38)(H2,44,45,46)/t30-,31-,32+,33+/m1/s1
InChIKeyPTBPCJFVFDPVNW-FYZVQMPESA-N
XLogP4.04
TPSA185.47 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.69
LogP ≤ 54.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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]methyl]phenoxy]methylphosphonic acid with MolForge

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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]methylphosphonic 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]methylphosphonic acid (CID 16729979) 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]methylphosphonic 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]methylphosphonic 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]methylphosphonic acid is Nc1n[nH]c2ccc(CN3C(=O)N(Cc4cccc(OCP(=O)(O)O)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]methylphosphonic acid?
The InChIKey is PTBPCJFVFDPVNW-FYZVQMPESA-N. The full InChI is InChI=1S/C35H38N5O7P/c36-34-28-17-26(14-15-29(28)37-38-34)21-40-31(19-24-10-5-2-6-11-24)33(42)32(41)30(18-23-8-3-1-4-9-23)39(35(40)43)20-25-12-7-13-27(16-25)47-22-48(44,45)46/h1-17,30-33,41-42H,18-22H2,(H3,36,37,38)(H2,44,45,46)/t30-,31-,32+,33+/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]methylphosphonic 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]methylphosphonic acid has a molecular weight of 671.69 g/mol, XLogP of 4.04, 11 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]methyl]phenoxy]methylphosphonic acid is sourced from PubChem (CID 16729979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).