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

C47H46N5O7P — CID 16729980

IUPAC(4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-3-[[3-(diphenoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one
SMILESNc1n[nH]c2ccc(CN3C(=O)N(Cc4cccc(OCP(=O)(Oc5ccccc5)Oc5ccccc5)c4)[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@H]3Cc3ccccc3)cc12
InChIInChI=1S/C47H46N5O7P/c48-46-40-27-36(24-25-41(40)49-50-46)31-52-43(29-34-16-7-2-8-17-34)45(54)44(53)42(28-33-14-5-1-6-15-33)51(47(52)55)30-35-18-13-23-39(26-35)57-32-60(56,58-37-19-9-3-10-20-37)59-38-21-11-4-12-22-38/h1-27,42-45,53-54H,28-32H2,(H3,48,49,50)/t42-,43-,44+,45+/m1/s1
InChIKeyWCKDDWWKXVYHDV-IRJAKFTQSA-N
MW823.89 g/mol
LogP8.21
Rot. Bonds15

About (4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-3-[[3-(diphenoxyphosphorylmethoxy)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-(diphenoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one (PubChem CID 16729980) has the molecular formula C47H46N5O7P and a molecular weight of 823.89 g/mol. Its IUPAC name is (4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-3-[[3-(diphenoxyphosphorylmethoxy)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-(diphenoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one
PubChem CID16729980
Molecular FormulaC47H46N5O7P
Molecular Weight823.89 g/mol
Exact Mass823.31
IUPAC Name(4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-3-[[3-(diphenoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one
SMILESNc1n[nH]c2ccc(CN3C(=O)N(Cc4cccc(OCP(=O)(Oc5ccccc5)Oc5ccccc5)c4)[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@H]3Cc3ccccc3)cc12
InChIInChI=1S/C47H46N5O7P/c48-46-40-27-36(24-25-41(40)49-50-46)31-52-43(29-34-16-7-2-8-17-34)45(54)44(53)42(28-33-14-5-1-6-15-33)51(47(52)55)30-35-18-13-23-39(26-35)57-32-60(56,58-37-19-9-3-10-20-37)59-38-21-11-4-12-22-38/h1-27,42-45,53-54H,28-32H2,(H3,48,49,50)/t42-,43-,44+,45+/m1/s1
InChIKeyWCKDDWWKXVYHDV-IRJAKFTQSA-N
XLogP8.21
TPSA163.47 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.89
LogP ≤ 58.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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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-(diphenoxyphosphorylmethoxy)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-(diphenoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one (CID 16729980) is (4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-3-[[3-(diphenoxyphosphorylmethoxy)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-(diphenoxyphosphorylmethoxy)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-(diphenoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one is Nc1n[nH]c2ccc(CN3C(=O)N(Cc4cccc(OCP(=O)(Oc5ccccc5)Oc5ccccc5)c4)[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@H]3Cc3ccccc3)cc12.
What is the InChIKey of (4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-3-[[3-(diphenoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one?
The InChIKey is WCKDDWWKXVYHDV-IRJAKFTQSA-N. The full InChI is InChI=1S/C47H46N5O7P/c48-46-40-27-36(24-25-41(40)49-50-46)31-52-43(29-34-16-7-2-8-17-34)45(54)44(53)42(28-33-14-5-1-6-15-33)51(47(52)55)30-35-18-13-23-39(26-35)57-32-60(56,58-37-19-9-3-10-20-37)59-38-21-11-4-12-22-38/h1-27,42-45,53-54H,28-32H2,(H3,48,49,50)/t42-,43-,44+,45+/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-(diphenoxyphosphorylmethoxy)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-(diphenoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one has a molecular weight of 823.89 g/mol, XLogP of 8.21, 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-(diphenoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one is sourced from PubChem (CID 16729980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).