(4R,5S,6S,7R)-4,7-dibenzyl-1-[[3-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-5,6-dihydroxy-3-[[3-(propan-2-ylamino)-1H-indazol-5-yl]methyl]-1,3-diazepan-2-one

C52H56N5O7P — CID 16729976

IUPAC(4R,5S,6S,7R)-4,7-dibenzyl-1-[[3-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-5,6-dihydroxy-3-[[3-(propan-2-ylamino)-1H-indazol-5-yl]methyl]-1,3-diazepan-2-one
SMILESCC(C)Nc1n[nH]c2ccc(CN3C(=O)N(Cc4cccc(OCP(=O)(OCc5ccccc5)OCc5ccccc5)c4)[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@H]3Cc3ccccc3)cc12
InChIInChI=1S/C52H56N5O7P/c1-37(2)53-51-45-29-43(26-27-46(45)54-55-51)33-57-48(31-39-18-9-4-10-19-39)50(59)49(58)47(30-38-16-7-3-8-17-38)56(52(57)60)32-42-24-15-25-44(28-42)62-36-65(61,63-34-40-20-11-5-12-21-40)64-35-41-22-13-6-14-23-41/h3-29,37,47-50,58-59H,30-36H2,1-2H3,(H2,53,54,55)/t47-,48-,49+,50+/m1/s1
InChIKeyYNUFTVGFMRLIIP-NAZFTMCISA-N
MW894.02 g/mol
LogP9.73
Rot. Bonds19

About (4R,5S,6S,7R)-4,7-dibenzyl-1-[[3-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-5,6-dihydroxy-3-[[3-(propan-2-ylamino)-1H-indazol-5-yl]methyl]-1,3-diazepan-2-one

(4R,5S,6S,7R)-4,7-dibenzyl-1-[[3-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-5,6-dihydroxy-3-[[3-(propan-2-ylamino)-1H-indazol-5-yl]methyl]-1,3-diazepan-2-one (PubChem CID 16729976) has the molecular formula C52H56N5O7P and a molecular weight of 894.02 g/mol. Its IUPAC name is (4R,5S,6S,7R)-4,7-dibenzyl-1-[[3-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-5,6-dihydroxy-3-[[3-(propan-2-ylamino)-1H-indazol-5-yl]methyl]-1,3-diazepan-2-one.

Molecular Properties

Compound Name(4R,5S,6S,7R)-4,7-dibenzyl-1-[[3-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-5,6-dihydroxy-3-[[3-(propan-2-ylamino)-1H-indazol-5-yl]methyl]-1,3-diazepan-2-one
PubChem CID16729976
Molecular FormulaC52H56N5O7P
Molecular Weight894.02 g/mol
Exact Mass893.39
IUPAC Name(4R,5S,6S,7R)-4,7-dibenzyl-1-[[3-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-5,6-dihydroxy-3-[[3-(propan-2-ylamino)-1H-indazol-5-yl]methyl]-1,3-diazepan-2-one
SMILESCC(C)Nc1n[nH]c2ccc(CN3C(=O)N(Cc4cccc(OCP(=O)(OCc5ccccc5)OCc5ccccc5)c4)[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@H]3Cc3ccccc3)cc12
InChIInChI=1S/C52H56N5O7P/c1-37(2)53-51-45-29-43(26-27-46(45)54-55-51)33-57-48(31-39-18-9-4-10-19-39)50(59)49(58)47(30-38-16-7-3-8-17-38)56(52(57)60)32-42-24-15-25-44(28-42)62-36-65(61,63-34-40-20-11-5-12-21-40)64-35-41-22-13-6-14-23-41/h3-29,37,47-50,58-59H,30-36H2,1-2H3,(H2,53,54,55)/t47-,48-,49+,50+/m1/s1
InChIKeyYNUFTVGFMRLIIP-NAZFTMCISA-N
XLogP9.73
TPSA149.48 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.02
LogP ≤ 59.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4R,5S,6S,7R)-4,7-dibenzyl-1-[[3-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-5,6-dihydroxy-3-[[3-(propan-2-ylamino)-1H-indazol-5-yl]methyl]-1,3-diazepan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S,7R)-4,7-dibenzyl-1-[[3-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-5,6-dihydroxy-3-[[3-(propan-2-ylamino)-1H-indazol-5-yl]methyl]-1,3-diazepan-2-one?
The IUPAC name of (4R,5S,6S,7R)-4,7-dibenzyl-1-[[3-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-5,6-dihydroxy-3-[[3-(propan-2-ylamino)-1H-indazol-5-yl]methyl]-1,3-diazepan-2-one (CID 16729976) is (4R,5S,6S,7R)-4,7-dibenzyl-1-[[3-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-5,6-dihydroxy-3-[[3-(propan-2-ylamino)-1H-indazol-5-yl]methyl]-1,3-diazepan-2-one.
What is the SMILES notation for (4R,5S,6S,7R)-4,7-dibenzyl-1-[[3-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-5,6-dihydroxy-3-[[3-(propan-2-ylamino)-1H-indazol-5-yl]methyl]-1,3-diazepan-2-one?
The canonical SMILES for (4R,5S,6S,7R)-4,7-dibenzyl-1-[[3-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-5,6-dihydroxy-3-[[3-(propan-2-ylamino)-1H-indazol-5-yl]methyl]-1,3-diazepan-2-one is CC(C)Nc1n[nH]c2ccc(CN3C(=O)N(Cc4cccc(OCP(=O)(OCc5ccccc5)OCc5ccccc5)c4)[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@H]3Cc3ccccc3)cc12.
What is the InChIKey of (4R,5S,6S,7R)-4,7-dibenzyl-1-[[3-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-5,6-dihydroxy-3-[[3-(propan-2-ylamino)-1H-indazol-5-yl]methyl]-1,3-diazepan-2-one?
The InChIKey is YNUFTVGFMRLIIP-NAZFTMCISA-N. The full InChI is InChI=1S/C52H56N5O7P/c1-37(2)53-51-45-29-43(26-27-46(45)54-55-51)33-57-48(31-39-18-9-4-10-19-39)50(59)49(58)47(30-38-16-7-3-8-17-38)56(52(57)60)32-42-24-15-25-44(28-42)62-36-65(61,63-34-40-20-11-5-12-21-40)64-35-41-22-13-6-14-23-41/h3-29,37,47-50,58-59H,30-36H2,1-2H3,(H2,53,54,55)/t47-,48-,49+,50+/m1/s1.
What are the key properties of (4R,5S,6S,7R)-4,7-dibenzyl-1-[[3-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-5,6-dihydroxy-3-[[3-(propan-2-ylamino)-1H-indazol-5-yl]methyl]-1,3-diazepan-2-one?
(4R,5S,6S,7R)-4,7-dibenzyl-1-[[3-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-5,6-dihydroxy-3-[[3-(propan-2-ylamino)-1H-indazol-5-yl]methyl]-1,3-diazepan-2-one has a molecular weight of 894.02 g/mol, XLogP of 9.73, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S,7R)-4,7-dibenzyl-1-[[3-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-5,6-dihydroxy-3-[[3-(propan-2-ylamino)-1H-indazol-5-yl]methyl]-1,3-diazepan-2-one is sourced from PubChem (CID 16729976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).