(4R,5S,6S,7R)-4-benzyl-7-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3-bis[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one

C38H45N2O9P — CID 16730016

IUPAC(4R,5S,6S,7R)-4-benzyl-7-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3-bis[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one
SMILESCCOP(=O)(COc1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc(O)cc3)C(=O)N2Cc2ccc(O)cc2)cc1)OCC
InChIInChI=1S/C38H45N2O9P/c1-3-48-50(46,49-4-2)26-47-33-20-14-28(15-21-33)23-35-37(44)36(43)34(22-27-8-6-5-7-9-27)39(24-29-10-16-31(41)17-11-29)38(45)40(35)25-30-12-18-32(42)19-13-30/h5-21,34-37,41-44H,3-4,22-26H2,1-2H3/t34-,35-,36+,37+/m1/s1
InChIKeyYEITWCJJQTULDP-MDOFDWFASA-N
MW704.76 g/mol
LogP6.08
Rot. Bonds15

About (4R,5S,6S,7R)-4-benzyl-7-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3-bis[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one

(4R,5S,6S,7R)-4-benzyl-7-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3-bis[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one (PubChem CID 16730016) has the molecular formula C38H45N2O9P and a molecular weight of 704.76 g/mol. Its IUPAC name is (4R,5S,6S,7R)-4-benzyl-7-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3-bis[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one.

Molecular Properties

Compound Name(4R,5S,6S,7R)-4-benzyl-7-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3-bis[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one
PubChem CID16730016
Molecular FormulaC38H45N2O9P
Molecular Weight704.76 g/mol
Exact Mass704.29
IUPAC Name(4R,5S,6S,7R)-4-benzyl-7-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3-bis[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one
SMILESCCOP(=O)(COc1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc(O)cc3)C(=O)N2Cc2ccc(O)cc2)cc1)OCC
InChIInChI=1S/C38H45N2O9P/c1-3-48-50(46,49-4-2)26-47-33-20-14-28(15-21-33)23-35-37(44)36(43)34(22-27-8-6-5-7-9-27)39(24-29-10-16-31(41)17-11-29)38(45)40(35)25-30-12-18-32(42)19-13-30/h5-21,34-37,41-44H,3-4,22-26H2,1-2H3/t34-,35-,36+,37+/m1/s1
InChIKeyYEITWCJJQTULDP-MDOFDWFASA-N
XLogP6.08
TPSA149.23 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.76
LogP ≤ 56.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S,7R)-4-benzyl-7-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3-bis[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one?
The IUPAC name of (4R,5S,6S,7R)-4-benzyl-7-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3-bis[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one (CID 16730016) is (4R,5S,6S,7R)-4-benzyl-7-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3-bis[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one.
What is the SMILES notation for (4R,5S,6S,7R)-4-benzyl-7-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3-bis[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one?
The canonical SMILES for (4R,5S,6S,7R)-4-benzyl-7-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3-bis[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one is CCOP(=O)(COc1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc(O)cc3)C(=O)N2Cc2ccc(O)cc2)cc1)OCC.
What is the InChIKey of (4R,5S,6S,7R)-4-benzyl-7-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3-bis[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one?
The InChIKey is YEITWCJJQTULDP-MDOFDWFASA-N. The full InChI is InChI=1S/C38H45N2O9P/c1-3-48-50(46,49-4-2)26-47-33-20-14-28(15-21-33)23-35-37(44)36(43)34(22-27-8-6-5-7-9-27)39(24-29-10-16-31(41)17-11-29)38(45)40(35)25-30-12-18-32(42)19-13-30/h5-21,34-37,41-44H,3-4,22-26H2,1-2H3/t34-,35-,36+,37+/m1/s1.
What are the key properties of (4R,5S,6S,7R)-4-benzyl-7-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3-bis[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one?
(4R,5S,6S,7R)-4-benzyl-7-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3-bis[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one has a molecular weight of 704.76 g/mol, XLogP of 6.08, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S,7R)-4-benzyl-7-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3-bis[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one is sourced from PubChem (CID 16730016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).