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

C45H50N3O8P — CID 59132384

IUPACethyl (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
SMILESCCOC(=O)[C@H](C)NP(=O)(COc1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccccc3)C(=O)N2Cc2ccccc2)cc1)Oc1ccccc1
InChIInChI=1S/C45H50N3O8P/c1-3-54-44(51)33(2)46-57(53,56-39-22-14-7-15-23-39)32-55-38-26-24-35(25-27-38)29-41-43(50)42(49)40(28-34-16-8-4-9-17-34)47(30-36-18-10-5-11-19-36)45(52)48(41)31-37-20-12-6-13-21-37/h4-27,33,40-43,49-50H,3,28-32H2,1-2H3,(H,46,53)/t33-,40+,41+,42-,43-,57?/m0/s1
InChIKeyBPVNNXHYVYARML-LUYJGDEISA-N
MW791.88 g/mol
LogP7.22
Rot. Bonds17

About 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

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 (PubChem CID 59132384) has the molecular formula C45H50N3O8P and a molecular weight of 791.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID59132384
Molecular FormulaC45H50N3O8P
Molecular Weight791.88 g/mol
Exact Mass791.33
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@H](C)NP(=O)(COc1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccccc3)C(=O)N2Cc2ccccc2)cc1)Oc1ccccc1
InChIInChI=1S/C45H50N3O8P/c1-3-54-44(51)33(2)46-57(53,56-39-22-14-7-15-23-39)32-55-38-26-24-35(25-27-38)29-41-43(50)42(49)40(28-34-16-8-4-9-17-34)47(30-36-18-10-5-11-19-36)45(52)48(41)31-37-20-12-6-13-21-37/h4-27,33,40-43,49-50H,3,28-32H2,1-2H3,(H,46,53)/t33-,40+,41+,42-,43-,57?/m0/s1
InChIKeyBPVNNXHYVYARML-LUYJGDEISA-N
XLogP7.22
TPSA137.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.88
LogP ≤ 57.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
ethyl 2-[[2-methylpropyl(phenoxy)phosphoryl]amino]propanoate
CID 134359855
ethyl (2S)-2-[[phenoxy(phenylmethoxymethyl)phosphoryl]amino]propanoate
CID 131990521
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
ethyl (2S)-2-[[[(2R)-1-(methylamino)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
CID 71120514
ethyl (2S)-2-[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]propoxymethyl-phenoxyphosphoryl]oxypropanoate
CID 59132314
ethyl (2S)-2-[[phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphoryl]amino]propanoate
CID 71121798
N-[(2S)-1-ethoxy-1-oxopropan-2-yl]-phenoxyphosphonamidic acid
CID 141478072
[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
[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
ethyl (2R)-2-[[phenoxy(propan-2-yl)phosphinothioyl]amino]propanoate
CID 134165823
propan-2-yl 2-[[phenoxy(propan-2-yloxymethyl)phosphoryl]amino]propanoate
CID 90440549

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@H](C)NP(=O)(COc1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccccc3)C(=O)N2Cc2ccccc2)cc1)Oc1ccccc1.
What is the InChIKey of 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?
The InChIKey is BPVNNXHYVYARML-LUYJGDEISA-N. The full InChI is InChI=1S/C45H50N3O8P/c1-3-54-44(51)33(2)46-57(53,56-39-22-14-7-15-23-39)32-55-38-26-24-35(25-27-38)29-41-43(50)42(49)40(28-34-16-8-4-9-17-34)47(30-36-18-10-5-11-19-36)45(52)48(41)31-37-20-12-6-13-21-37/h4-27,33,40-43,49-50H,3,28-32H2,1-2H3,(H,46,53)/t33-,40+,41+,42-,43-,57?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 791.88 g/mol, XLogP of 7.22, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59132384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).