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

C85H90N4O16P2 — CID 162029161

IUPACethyl (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
SMILESCCOC(=O)[C@@H](C)OP(=O)(COc1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccccc3)C(=O)N2Cc2ccccc2)cc1)Oc1ccccc1.O=C1N(Cc2ccccc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccc(OCP(=O)(O)Oc3ccccc3)cc2)N1Cc1ccccc1
InChIInChI=1S/C45H49N2O9P.C40H41N2O7P/c1-3-53-44(50)33(2)55-57(52,56-39-22-14-7-15-23-39)32-54-38-26-24-35(25-27-38)29-41-43(49)42(48)40(28-34-16-8-4-9-17-34)46(30-36-18-10-5-11-19-36)45(51)47(41)31-37-20-12-6-13-21-37;43-38-36(25-30-13-5-1-6-14-30)41(27-32-15-7-2-8-16-32)40(45)42(28-33-17-9-3-10-18-33)37(39(38)44)26-31-21-23-34(24-22-31)48-29-50(46,47)49-35-19-11-4-12-20-35/h4-27,33,40-43,48-49H,3,28-32H2,1-2H3;1-24,36-39,43-44H,25-29H2,(H,46,47)/t33-,40-,41-,42+,43+,57?;36-,37-,38+,39+/m11/s1
InChIKeyYVUCOFIMJCZHBF-PILBCMKFSA-N
MW1485.61 g/mol
LogP14.31
Rot. Bonds30

About 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

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 (PubChem CID 162029161) has the molecular formula C85H90N4O16P2 and a molecular weight of 1485.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID162029161
Molecular FormulaC85H90N4O16P2
Molecular Weight1485.61 g/mol
Exact Mass1484.58
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@@H](C)OP(=O)(COc1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccccc3)C(=O)N2Cc2ccccc2)cc1)Oc1ccccc1.O=C1N(Cc2ccccc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccc(OCP(=O)(O)Oc3ccccc3)cc2)N1Cc1ccccc1
InChIInChI=1S/C45H49N2O9P.C40H41N2O7P/c1-3-53-44(50)33(2)55-57(52,56-39-22-14-7-15-23-39)32-54-38-26-24-35(25-27-38)29-41-43(49)42(48)40(28-34-16-8-4-9-17-34)46(30-36-18-10-5-11-19-36)45(51)47(41)31-37-20-12-6-13-21-37;43-38-36(25-30-13-5-1-6-14-30)41(27-32-15-7-2-8-16-32)40(45)42(28-33-17-9-3-10-18-33)37(39(38)44)26-31-21-23-34(24-22-31)48-29-50(46,47)49-35-19-11-4-12-20-35/h4-27,33,40-43,48-49H,3,28-32H2,1-2H3;1-24,36-39,43-44H,25-29H2,(H,46,47)/t33-,40-,41-,42+,43+,57?;36-,37-,38+,39+/m11/s1
InChIKeyYVUCOFIMJCZHBF-PILBCMKFSA-N
XLogP14.31
TPSA254.84 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds30
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001485.61
LogP ≤ 514.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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-[(4-aminophenyl)methyl-phenoxyphosphoryl]oxypropanoate
CID 59132351
ethyl (2S)-2-[hydroxy(phenoxy)phosphoryl]oxypropanoate
CID 71159094
ethyl (2S)-2-[2-hydroxyethyl(phenoxy)phosphoryl]oxypropanoate
CID 58929000
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 (2R)-2-[phenoxy(prop-2-enyl)phosphoryl]oxypropanoate
CID 91195065
[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
2-[2-[2,6-dichloro-4-[[(1-ethoxy-1-oxopropan-2-yl)oxy-phenoxyphosphoryl]methoxy]anilino]phenyl]acetic acid
CID 59810136
[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
(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
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(2-hydroxybutyl)-1,3-diazepan-2-one
CID 5327283

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@@H](C)OP(=O)(COc1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccccc3)C(=O)N2Cc2ccccc2)cc1)Oc1ccccc1.O=C1N(Cc2ccccc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccc(OCP(=O)(O)Oc3ccccc3)cc2)N1Cc1ccccc1.
What is the InChIKey of 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?
The InChIKey is YVUCOFIMJCZHBF-PILBCMKFSA-N. The full InChI is InChI=1S/C45H49N2O9P.C40H41N2O7P/c1-3-53-44(50)33(2)55-57(52,56-39-22-14-7-15-23-39)32-54-38-26-24-35(25-27-38)29-41-43(49)42(48)40(28-34-16-8-4-9-17-34)46(30-36-18-10-5-11-19-36)45(51)47(41)31-37-20-12-6-13-21-37;43-38-36(25-30-13-5-1-6-14-30)41(27-32-15-7-2-8-16-32)40(45)42(28-33-17-9-3-10-18-33)37(39(38)44)26-31-21-23-34(24-22-31)48-29-50(46,47)49-35-19-11-4-12-20-35/h4-27,33,40-43,48-49H,3,28-32H2,1-2H3;1-24,36-39,43-44H,25-29H2,(H,46,47)/t33-,40-,41-,42+,43+,57?;36-,37-,38+,39+/m11/s1.
What are the key properties of 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?
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 has a molecular weight of 1485.61 g/mol, XLogP of 14.31, 30 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162029161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).