2-amino-5-[[(2R,7R,8S,9S)-7-benzyl-4-[[3-(diphenoxyphosphorylmethoxy)phenyl]methyl]-8,9-dihydroxy-5-oxo-2-phenyl-4,6-diazaspiro[2.6]nonan-6-yl]methyl]benzenecarboximidamide

C48H48N5O7P — CID 143072897

IUPAC2-amino-5-[[(2R,7R,8S,9S)-7-benzyl-4-[[3-(diphenoxyphosphorylmethoxy)phenyl]methyl]-8,9-dihydroxy-5-oxo-2-phenyl-4,6-diazaspiro[2.6]nonan-6-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(CN2C(=O)N(Cc3cccc(OCP(=O)(Oc4ccccc4)Oc4ccccc4)c3)C3(C[C@@H]3c3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)ccc1N
InChIInChI=1S/C48H48N5O7P/c49-42-25-24-35(27-40(42)46(50)51)30-52-43(28-33-14-5-1-6-15-33)44(54)45(55)48(29-41(48)36-17-7-2-8-18-36)53(47(52)56)31-34-16-13-23-39(26-34)58-32-61(57,59-37-19-9-3-10-20-37)60-38-21-11-4-12-22-38/h1-27,41,43-45,54-55H,28-32,49H2,(H3,50,51)/t41-,43-,44+,45-,48?/m1/s1
InChIKeyPOKAHEKXKDXMCD-CHQXOPPYSA-N
MW837.91 g/mol
LogP7.94
Rot. Bonds15

About 2-amino-5-[[(2R,7R,8S,9S)-7-benzyl-4-[[3-(diphenoxyphosphorylmethoxy)phenyl]methyl]-8,9-dihydroxy-5-oxo-2-phenyl-4,6-diazaspiro[2.6]nonan-6-yl]methyl]benzenecarboximidamide

2-amino-5-[[(2R,7R,8S,9S)-7-benzyl-4-[[3-(diphenoxyphosphorylmethoxy)phenyl]methyl]-8,9-dihydroxy-5-oxo-2-phenyl-4,6-diazaspiro[2.6]nonan-6-yl]methyl]benzenecarboximidamide (PubChem CID 143072897) has the molecular formula C48H48N5O7P and a molecular weight of 837.91 g/mol. Its IUPAC name is 2-amino-5-[[(2R,7R,8S,9S)-7-benzyl-4-[[3-(diphenoxyphosphorylmethoxy)phenyl]methyl]-8,9-dihydroxy-5-oxo-2-phenyl-4,6-diazaspiro[2.6]nonan-6-yl]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name2-amino-5-[[(2R,7R,8S,9S)-7-benzyl-4-[[3-(diphenoxyphosphorylmethoxy)phenyl]methyl]-8,9-dihydroxy-5-oxo-2-phenyl-4,6-diazaspiro[2.6]nonan-6-yl]methyl]benzenecarboximidamide
PubChem CID143072897
Molecular FormulaC48H48N5O7P
Molecular Weight837.91 g/mol
Exact Mass837.33
IUPAC Name2-amino-5-[[(2R,7R,8S,9S)-7-benzyl-4-[[3-(diphenoxyphosphorylmethoxy)phenyl]methyl]-8,9-dihydroxy-5-oxo-2-phenyl-4,6-diazaspiro[2.6]nonan-6-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(CN2C(=O)N(Cc3cccc(OCP(=O)(Oc4ccccc4)Oc4ccccc4)c3)C3(C[C@@H]3c3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)ccc1N
InChIInChI=1S/C48H48N5O7P/c49-42-25-24-35(27-40(42)46(50)51)30-52-43(28-33-14-5-1-6-15-33)44(54)45(55)48(29-41(48)36-17-7-2-8-18-36)53(47(52)56)31-34-16-13-23-39(26-34)58-32-61(57,59-37-19-9-3-10-20-37)60-38-21-11-4-12-22-38/h1-27,41,43-45,54-55H,28-32,49H2,(H3,50,51)/t41-,43-,44+,45-,48?/m1/s1
InChIKeyPOKAHEKXKDXMCD-CHQXOPPYSA-N
XLogP7.94
TPSA184.66 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.91
LogP ≤ 57.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-amino-5-[[(2R,7R,8S,9S)-7-benzyl-4-[[3-(diphenoxyphosphorylmethoxy)phenyl]methyl]-8,9-dihydroxy-5-oxo-2-phenyl-4,6-diazaspiro[2.6]nonan-6-yl]methyl]benzenecarboximidamide with MolForge

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Related Compounds

[amino-[2-amino-5-[[(3S,7R,8S,9S)-7-benzyl-4-[(3-carboxyphenyl)methyl]-8,9-dihydroxy-5-oxo-2-phenyl-4,6-diazaspiro[2.6]nonan-6-yl]methyl]phenyl]methylidene]azanium
CID 143297262
(2R,8S,9S)-4,6-dibenzyl-8,9-dihydroxy-7-[(4-hydroxyphenyl)methyl]-2-phenyl-4,6-diazaspiro[2.6]nonan-5-one
CID 142824004
ethyl (2R)-2-[phenoxy-[[4-[[(4R,5S,6S,7R)-1,3,7-tribenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-4-yl]methyl]phenoxy]methyl]phosphoryl]oxypropanoate;phenoxy-[[4-[[(4R,5S,6S,7R)-1,3,7-tribenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-4-yl]methyl]phenoxy]methyl]phosphinic acid
CID 162029161
[4-[[(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]phenoxy]methylphosphonic acid
CID 70930672
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
(3aS,8R,8aS)-5,7-dibenzyl-2,2-dimethyl-2'-[4-(2-methylpropoxy)phenyl]-8-[[4-(2-methylpropoxy)phenyl]methyl]spiro[8,8a-dihydro-3aH-[1,3]dioxolo[4,5-e][1,3]diazepine-4,1'-cyclopropane]-6-one
CID 143297287
ethyl (2S)-2-[[phenoxy-[[4-[[(4R,5S,6S,7R)-1,3,7-tribenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-4-yl]methyl]phenoxy]methyl]phosphoryl]amino]propanoate
CID 59132384
(3aS,8R,8aS)-2'-(4-hydroxyphenyl)-8-[(4-hydroxyphenyl)methyl]-2,2-dimethyl-5,7-bis[(3-nitrophenyl)methyl]spiro[8,8a-dihydro-3aH-[1,3]dioxolo[4,5-e][1,3]diazepine-4,1'-cyclopropane]-6-one
CID 142823637
4-amino-3-carbamimidoyl-N-[(3-methoxyphenyl)methyl]benzamide
CID 89175244
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
(4R,5R,6R)-4-benzyl-6-[(1S)-1-bromo-2-phenylethyl]-5-hydroxy-1,3-bis[(3-hydroxyphenyl)methyl]-1,3-diazinan-2-one
CID 21146999
[4-[[(4R,5S,6S,7R)-1,3-bis[(3-aminophenyl)methyl]-5,6-dihydroxy-7-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazepan-4-yl]methyl]phenyl] N-(diethoxyphosphorylmethyl)carbamate
CID 16730022

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[(2R,7R,8S,9S)-7-benzyl-4-[[3-(diphenoxyphosphorylmethoxy)phenyl]methyl]-8,9-dihydroxy-5-oxo-2-phenyl-4,6-diazaspiro[2.6]nonan-6-yl]methyl]benzenecarboximidamide?
The IUPAC name of 2-amino-5-[[(2R,7R,8S,9S)-7-benzyl-4-[[3-(diphenoxyphosphorylmethoxy)phenyl]methyl]-8,9-dihydroxy-5-oxo-2-phenyl-4,6-diazaspiro[2.6]nonan-6-yl]methyl]benzenecarboximidamide (CID 143072897) is 2-amino-5-[[(2R,7R,8S,9S)-7-benzyl-4-[[3-(diphenoxyphosphorylmethoxy)phenyl]methyl]-8,9-dihydroxy-5-oxo-2-phenyl-4,6-diazaspiro[2.6]nonan-6-yl]methyl]benzenecarboximidamide.
What is the SMILES notation for 2-amino-5-[[(2R,7R,8S,9S)-7-benzyl-4-[[3-(diphenoxyphosphorylmethoxy)phenyl]methyl]-8,9-dihydroxy-5-oxo-2-phenyl-4,6-diazaspiro[2.6]nonan-6-yl]methyl]benzenecarboximidamide?
The canonical SMILES for 2-amino-5-[[(2R,7R,8S,9S)-7-benzyl-4-[[3-(diphenoxyphosphorylmethoxy)phenyl]methyl]-8,9-dihydroxy-5-oxo-2-phenyl-4,6-diazaspiro[2.6]nonan-6-yl]methyl]benzenecarboximidamide is [H]/N=C(\N)c1cc(CN2C(=O)N(Cc3cccc(OCP(=O)(Oc4ccccc4)Oc4ccccc4)c3)C3(C[C@@H]3c3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)ccc1N.
What is the InChIKey of 2-amino-5-[[(2R,7R,8S,9S)-7-benzyl-4-[[3-(diphenoxyphosphorylmethoxy)phenyl]methyl]-8,9-dihydroxy-5-oxo-2-phenyl-4,6-diazaspiro[2.6]nonan-6-yl]methyl]benzenecarboximidamide?
The InChIKey is POKAHEKXKDXMCD-CHQXOPPYSA-N. The full InChI is InChI=1S/C48H48N5O7P/c49-42-25-24-35(27-40(42)46(50)51)30-52-43(28-33-14-5-1-6-15-33)44(54)45(55)48(29-41(48)36-17-7-2-8-18-36)53(47(52)56)31-34-16-13-23-39(26-34)58-32-61(57,59-37-19-9-3-10-20-37)60-38-21-11-4-12-22-38/h1-27,41,43-45,54-55H,28-32,49H2,(H3,50,51)/t41-,43-,44+,45-,48?/m1/s1.
What are the key properties of 2-amino-5-[[(2R,7R,8S,9S)-7-benzyl-4-[[3-(diphenoxyphosphorylmethoxy)phenyl]methyl]-8,9-dihydroxy-5-oxo-2-phenyl-4,6-diazaspiro[2.6]nonan-6-yl]methyl]benzenecarboximidamide?
2-amino-5-[[(2R,7R,8S,9S)-7-benzyl-4-[[3-(diphenoxyphosphorylmethoxy)phenyl]methyl]-8,9-dihydroxy-5-oxo-2-phenyl-4,6-diazaspiro[2.6]nonan-6-yl]methyl]benzenecarboximidamide has a molecular weight of 837.91 g/mol, XLogP of 7.94, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[(2R,7R,8S,9S)-7-benzyl-4-[[3-(diphenoxyphosphorylmethoxy)phenyl]methyl]-8,9-dihydroxy-5-oxo-2-phenyl-4,6-diazaspiro[2.6]nonan-6-yl]methyl]benzenecarboximidamide is sourced from PubChem (CID 143072897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).