(4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-3-[[3-(diethoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one

C39H46N5O7P — CID 16729978

IUPAC(4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-3-[[3-(diethoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one
SMILESCCOP(=O)(COc1cccc(CN2C(=O)N(Cc3ccc4[nH]nc(N)c4c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1)OCC
InChIInChI=1S/C39H46N5O7P/c1-3-50-52(48,51-4-2)26-49-31-17-11-16-29(20-31)24-43-34(22-27-12-7-5-8-13-27)36(45)37(46)35(23-28-14-9-6-10-15-28)44(39(43)47)25-30-18-19-33-32(21-30)38(40)42-41-33/h5-21,34-37,45-46H,3-4,22-26H2,1-2H3,(H3,40,41,42)/t34-,35-,36+,37+/m1/s1
InChIKeyIRLZLNMMHOQTKV-MDOFDWFASA-N
MW727.80 g/mol
LogP6.13
Rot. Bonds15

About (4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-3-[[3-(diethoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one

(4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-3-[[3-(diethoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one (PubChem CID 16729978) has the molecular formula C39H46N5O7P and a molecular weight of 727.80 g/mol. Its IUPAC name is (4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-3-[[3-(diethoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one.

Molecular Properties

Compound Name(4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-3-[[3-(diethoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one
PubChem CID16729978
Molecular FormulaC39H46N5O7P
Molecular Weight727.80 g/mol
Exact Mass727.31
IUPAC Name(4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-3-[[3-(diethoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one
SMILESCCOP(=O)(COc1cccc(CN2C(=O)N(Cc3ccc4[nH]nc(N)c4c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1)OCC
InChIInChI=1S/C39H46N5O7P/c1-3-50-52(48,51-4-2)26-49-31-17-11-16-29(20-31)24-43-34(22-27-12-7-5-8-13-27)36(45)37(46)35(23-28-14-9-6-10-15-28)44(39(43)47)25-30-18-19-33-32(21-30)38(40)42-41-33/h5-21,34-37,45-46H,3-4,22-26H2,1-2H3,(H3,40,41,42)/t34-,35-,36+,37+/m1/s1
InChIKeyIRLZLNMMHOQTKV-MDOFDWFASA-N
XLogP6.13
TPSA163.47 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.80
LogP ≤ 56.13
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)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-3-[[3-(diethoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one?
The IUPAC name of (4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-3-[[3-(diethoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one (CID 16729978) is (4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-3-[[3-(diethoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one.
What is the SMILES notation for (4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-3-[[3-(diethoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one?
The canonical SMILES for (4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-3-[[3-(diethoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one is CCOP(=O)(COc1cccc(CN2C(=O)N(Cc3ccc4[nH]nc(N)c4c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1)OCC.
What is the InChIKey of (4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-3-[[3-(diethoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one?
The InChIKey is IRLZLNMMHOQTKV-MDOFDWFASA-N. The full InChI is InChI=1S/C39H46N5O7P/c1-3-50-52(48,51-4-2)26-49-31-17-11-16-29(20-31)24-43-34(22-27-12-7-5-8-13-27)36(45)37(46)35(23-28-14-9-6-10-15-28)44(39(43)47)25-30-18-19-33-32(21-30)38(40)42-41-33/h5-21,34-37,45-46H,3-4,22-26H2,1-2H3,(H3,40,41,42)/t34-,35-,36+,37+/m1/s1.
What are the key properties of (4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-3-[[3-(diethoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one?
(4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-3-[[3-(diethoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one has a molecular weight of 727.80 g/mol, XLogP of 6.13, 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)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-3-[[3-(diethoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one is sourced from PubChem (CID 16729978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).