(5R,6R)-5-benzyl-1-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-6-hydroxy-2,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-1,2,4-triazepan-3-one;(5R,6R)-5-benzyl-1-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-6-hydroxy-2,4-bis[[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]methyl]-1,2,4-triazepan-3-one

C110H132N6O22P2Si2 — CID 158125159

IUPAC(5R,6R)-5-benzyl-1-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-6-hydroxy-2,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-1,2,4-triazepan-3-one;(5R,6R)-5-benzyl-1-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-6-hydroxy-2,4-bis[[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]methyl]-1,2,4-triazepan-3-one
SMILESCOc1cc(CN2C(=O)N(Cc3ccc(O)c(OC)c3)N(Cc3ccc(OCP(=O)(OCc4ccccc4)OCc4ccccc4)cc3)C[C@@H](O)[C@H]2Cc2ccccc2)ccc1O.COc1cc(CN2C(=O)N(Cc3ccc(OCOCC[Si](C)(C)C)c(OC)c3)N(Cc3ccc(OCP(=O)(OCc4ccccc4)OCc4ccccc4)cc3)C[C@@H](O)[C@H]2Cc2ccccc2)ccc1OCOCC[Si](C)(C)C
InChIInChI=1S/C61H80N3O12PSi2.C49H52N3O10P/c1-68-59-37-52(26-30-57(59)72-45-70-32-34-78(3,4)5)40-63-55(36-48-18-12-9-13-19-48)56(65)42-62(64(61(63)66)41-53-27-31-58(60(38-53)69-2)73-46-71-33-35-79(6,7)8)39-49-24-28-54(29-25-49)74-47-77(67,75-43-50-20-14-10-15-21-50)76-44-51-22-16-11-17-23-51;1-58-47-27-40(20-24-44(47)53)30-51-43(26-36-12-6-3-7-13-36)46(55)32-50(52(49(51)56)31-41-21-25-45(54)48(28-41)59-2)29-37-18-22-42(23-19-37)60-35-63(57,61-33-38-14-8-4-9-15-38)62-34-39-16-10-5-11-17-39/h9-31,37-38,55-56,65H,32-36,39-47H2,1-8H3;3-25,27-28,43,46,53-55H,26,29-35H2,1-2H3/t55-,56-;43-,46-/m11/s1
InChIKeyFSBRLMZJBDFSCJ-BJDBECADSA-N
MW2008.41 g/mol
LogP21.78
Rot. Bonds50

About (5R,6R)-5-benzyl-1-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-6-hydroxy-2,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-1,2,4-triazepan-3-one;(5R,6R)-5-benzyl-1-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-6-hydroxy-2,4-bis[[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]methyl]-1,2,4-triazepan-3-one

(5R,6R)-5-benzyl-1-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-6-hydroxy-2,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-1,2,4-triazepan-3-one;(5R,6R)-5-benzyl-1-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-6-hydroxy-2,4-bis[[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]methyl]-1,2,4-triazepan-3-one (PubChem CID 158125159) has the molecular formula C110H132N6O22P2Si2 and a molecular weight of 2008.41 g/mol. Its IUPAC name is (5R,6R)-5-benzyl-1-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-6-hydroxy-2,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-1,2,4-triazepan-3-one;(5R,6R)-5-benzyl-1-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-6-hydroxy-2,4-bis[[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]methyl]-1,2,4-triazepan-3-one.

Molecular Properties

Compound Name(5R,6R)-5-benzyl-1-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-6-hydroxy-2,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-1,2,4-triazepan-3-one;(5R,6R)-5-benzyl-1-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-6-hydroxy-2,4-bis[[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]methyl]-1,2,4-triazepan-3-one
PubChem CID158125159
Molecular FormulaC110H132N6O22P2Si2
Molecular Weight2008.41 g/mol
Exact Mass2006.84
IUPAC Name(5R,6R)-5-benzyl-1-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-6-hydroxy-2,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-1,2,4-triazepan-3-one;(5R,6R)-5-benzyl-1-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-6-hydroxy-2,4-bis[[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]methyl]-1,2,4-triazepan-3-one
SMILESCOc1cc(CN2C(=O)N(Cc3ccc(O)c(OC)c3)N(Cc3ccc(OCP(=O)(OCc4ccccc4)OCc4ccccc4)cc3)C[C@@H](O)[C@H]2Cc2ccccc2)ccc1O.COc1cc(CN2C(=O)N(Cc3ccc(OCOCC[Si](C)(C)C)c(OC)c3)N(Cc3ccc(OCP(=O)(OCc4ccccc4)OCc4ccccc4)cc3)C[C@@H](O)[C@H]2Cc2ccccc2)ccc1OCOCC[Si](C)(C)C
InChIInChI=1S/C61H80N3O12PSi2.C49H52N3O10P/c1-68-59-37-52(26-30-57(59)72-45-70-32-34-78(3,4)5)40-63-55(36-48-18-12-9-13-19-48)56(65)42-62(64(61(63)66)41-53-27-31-58(60(38-53)69-2)73-46-71-33-35-79(6,7)8)39-49-24-28-54(29-25-49)74-47-77(67,75-43-50-20-14-10-15-21-50)76-44-51-22-16-11-17-23-51;1-58-47-27-40(20-24-44(47)53)30-51-43(26-36-12-6-3-7-13-36)46(55)32-50(52(49(51)56)31-41-21-25-45(54)48(28-41)59-2)29-37-18-22-42(23-19-37)60-35-63(57,61-33-38-14-8-4-9-15-38)62-34-39-16-10-5-11-17-39/h9-31,37-38,55-56,65H,32-36,39-47H2,1-8H3;3-25,27-28,43,46,53-55H,26,29-35H2,1-2H3/t55-,56-;43-,46-/m11/s1
InChIKeyFSBRLMZJBDFSCJ-BJDBECADSA-N
XLogP21.78
TPSA297.86 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds50
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002008.41
LogP ≤ 521.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (5R,6R)-5-benzyl-1-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-6-hydroxy-2,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-1,2,4-triazepan-3-one;(5R,6R)-5-benzyl-1-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-6-hydroxy-2,4-bis[[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]methyl]-1,2,4-triazepan-3-one with MolForge

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Related Compounds

(5R,6R)-1,5-dibenzyl-2-[[3-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-6-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-1,2,4-triazepan-3-one;(5R,6R)-1,5-dibenzyl-2-[[3-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-4-[[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]methyl]-6-(2-trimethylsilylethoxymethoxy)-1,2,4-triazepan-3-one;(5R,6R)-1,5-dibenzyl-2-[(3-hydroxyphenyl)methyl]-4-[[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]methyl]-6-(2-trimethylsilylethoxymethoxy)-1,2,4-triazepan-3-one;(5R,6R)-1,5-dibenzyl-4-[[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]methyl]-2-[(3-phenylmethoxyphenyl)methyl]-6-(2-trimethylsilylethoxymethoxy)-1,2,4-triazepan-3-one;(5R,6R)-1,5-dibenzyl-2-[(3-phenylmethoxyphenyl)methyl]-6-(2-trimethylsilylethoxymethoxy)-1,2,4-triazepan-3-one;(5R,6R)-1,5-dibenzyl-6-(2-trimethylsilylethoxymethoxy)-1,2,4-triazepan-3-one
CID 157236547
(5R,6R)-1,5-dibenzyl-4-[(3-butoxyphenyl)methyl]-2-[[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]methyl]-6-(2-trimethylsilylethoxymethoxy)-1,2,4-triazepan-3-one
CID 89388477
(5R,6R)-1,5-dibenzyl-2-(cyclopropylmethyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-6-(2-trimethylsilylethoxymethoxy)-1,2,4-triazepan-3-one
CID 10770309
(5R,6R)-1,5-dibenzyl-2,4-bis[[4-(hydroxymethyl)phenyl]methyl]-6-(2-trimethylsilylethoxymethoxy)-1,2,4-triazepan-3-one
CID 10699737
(5S,6R)-5-benzyl-1-(cyclohexylmethyl)-6-hydroxy-2,4-bis[(4-methoxyphenyl)methyl]-1,2,4-triazepan-3-one
CID 57103885
3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-thiazolidin-4-one
CID 3813482
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-bis(2-methoxyethoxymethoxy)-1,3-bis[(4-phenylmethoxyphenyl)methyl]-1,3-diazepan-2-one
CID 10629549
(4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[(3-bromophenyl)methyl]-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one
CID 10795877
(4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[[3-(trifluoromethyl)phenyl]methyl]-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one
CID 10843407
4-bromo-2-methoxyphenol;2-[(4-bromo-2-methoxyphenoxy)methoxy]ethyl-trimethylsilane;2-(chloromethoxy)ethyl-trimethylsilane
CID 159501302
(2R)-3-benzyl-2-(4-hydroxy-3-methoxyphenyl)-1,3-thiazolidin-4-one
CID 680812
4-(hydroxymethyl)-1-[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]pyridin-2-one
CID 58580238

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-5-benzyl-1-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-6-hydroxy-2,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-1,2,4-triazepan-3-one;(5R,6R)-5-benzyl-1-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-6-hydroxy-2,4-bis[[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]methyl]-1,2,4-triazepan-3-one?
The IUPAC name of (5R,6R)-5-benzyl-1-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-6-hydroxy-2,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-1,2,4-triazepan-3-one;(5R,6R)-5-benzyl-1-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-6-hydroxy-2,4-bis[[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]methyl]-1,2,4-triazepan-3-one (CID 158125159) is (5R,6R)-5-benzyl-1-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-6-hydroxy-2,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-1,2,4-triazepan-3-one;(5R,6R)-5-benzyl-1-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-6-hydroxy-2,4-bis[[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]methyl]-1,2,4-triazepan-3-one.
What is the SMILES notation for (5R,6R)-5-benzyl-1-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-6-hydroxy-2,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-1,2,4-triazepan-3-one;(5R,6R)-5-benzyl-1-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-6-hydroxy-2,4-bis[[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]methyl]-1,2,4-triazepan-3-one?
The canonical SMILES for (5R,6R)-5-benzyl-1-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-6-hydroxy-2,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-1,2,4-triazepan-3-one;(5R,6R)-5-benzyl-1-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-6-hydroxy-2,4-bis[[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]methyl]-1,2,4-triazepan-3-one is COc1cc(CN2C(=O)N(Cc3ccc(O)c(OC)c3)N(Cc3ccc(OCP(=O)(OCc4ccccc4)OCc4ccccc4)cc3)C[C@@H](O)[C@H]2Cc2ccccc2)ccc1O.COc1cc(CN2C(=O)N(Cc3ccc(OCOCC[Si](C)(C)C)c(OC)c3)N(Cc3ccc(OCP(=O)(OCc4ccccc4)OCc4ccccc4)cc3)C[C@@H](O)[C@H]2Cc2ccccc2)ccc1OCOCC[Si](C)(C)C.
What is the InChIKey of (5R,6R)-5-benzyl-1-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-6-hydroxy-2,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-1,2,4-triazepan-3-one;(5R,6R)-5-benzyl-1-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-6-hydroxy-2,4-bis[[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]methyl]-1,2,4-triazepan-3-one?
The InChIKey is FSBRLMZJBDFSCJ-BJDBECADSA-N. The full InChI is InChI=1S/C61H80N3O12PSi2.C49H52N3O10P/c1-68-59-37-52(26-30-57(59)72-45-70-32-34-78(3,4)5)40-63-55(36-48-18-12-9-13-19-48)56(65)42-62(64(61(63)66)41-53-27-31-58(60(38-53)69-2)73-46-71-33-35-79(6,7)8)39-49-24-28-54(29-25-49)74-47-77(67,75-43-50-20-14-10-15-21-50)76-44-51-22-16-11-17-23-51;1-58-47-27-40(20-24-44(47)53)30-51-43(26-36-12-6-3-7-13-36)46(55)32-50(52(49(51)56)31-41-21-25-45(54)48(28-41)59-2)29-37-18-22-42(23-19-37)60-35-63(57,61-33-38-14-8-4-9-15-38)62-34-39-16-10-5-11-17-39/h9-31,37-38,55-56,65H,32-36,39-47H2,1-8H3;3-25,27-28,43,46,53-55H,26,29-35H2,1-2H3/t55-,56-;43-,46-/m11/s1.
What are the key properties of (5R,6R)-5-benzyl-1-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-6-hydroxy-2,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-1,2,4-triazepan-3-one;(5R,6R)-5-benzyl-1-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-6-hydroxy-2,4-bis[[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]methyl]-1,2,4-triazepan-3-one?
(5R,6R)-5-benzyl-1-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-6-hydroxy-2,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-1,2,4-triazepan-3-one;(5R,6R)-5-benzyl-1-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-6-hydroxy-2,4-bis[[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]methyl]-1,2,4-triazepan-3-one has a molecular weight of 2008.41 g/mol, XLogP of 21.78, 50 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-5-benzyl-1-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-6-hydroxy-2,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-1,2,4-triazepan-3-one;(5R,6R)-5-benzyl-1-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-6-hydroxy-2,4-bis[[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]methyl]-1,2,4-triazepan-3-one is sourced from PubChem (CID 158125159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).