3-[[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]-N-[3-[[(1S)-1-(4-methyl-1,3-dioxetan-2-yl)ethoxy]-phenoxyphosphoryl]propyl]benzamide

C49H55N6O9P — CID 89111659

IUPAC3-[[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]-N-[3-[[(1S)-1-(4-methyl-1,3-dioxetan-2-yl)ethoxy]-phenoxyphosphoryl]propyl]benzamide
SMILESCC1OC([C@H](C)OP(=O)(CCCNC(=O)c2cccc(CN3C(=O)N(Cc4ccc5[nH]nc(N)c5c4)[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@H]3Cc3ccccc3)c2)Oc2ccccc2)O1
InChIInChI=1S/C49H55N6O9P/c1-32(48-61-33(2)62-48)63-65(60,64-39-20-10-5-11-21-39)25-13-24-51-47(58)38-19-12-18-36(26-38)30-54-42(28-34-14-6-3-7-15-34)44(56)45(57)43(29-35-16-8-4-9-17-35)55(49(54)59)31-37-22-23-41-40(27-37)46(50)53-52-41/h3-12,14-23,26-27,32-33,42-45,48,56-57H,13,24-25,28-31H2,1-2H3,(H,51,58)(H3,50,52,53)/t32-,33?,42+,43+,44-,45-,48?,65?/m0/s1
InChIKeyBZKWGBSSQZIDLD-UTKWZRQSSA-N
MW902.99 g/mol
LogP7.04
Rot. Bonds18

About 3-[[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]-N-[3-[[(1S)-1-(4-methyl-1,3-dioxetan-2-yl)ethoxy]-phenoxyphosphoryl]propyl]benzamide

3-[[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]-N-[3-[[(1S)-1-(4-methyl-1,3-dioxetan-2-yl)ethoxy]-phenoxyphosphoryl]propyl]benzamide (PubChem CID 89111659) has the molecular formula C49H55N6O9P and a molecular weight of 902.99 g/mol. Its IUPAC name is 3-[[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]-N-[3-[[(1S)-1-(4-methyl-1,3-dioxetan-2-yl)ethoxy]-phenoxyphosphoryl]propyl]benzamide.

Molecular Properties

Compound Name3-[[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]-N-[3-[[(1S)-1-(4-methyl-1,3-dioxetan-2-yl)ethoxy]-phenoxyphosphoryl]propyl]benzamide
PubChem CID89111659
Molecular FormulaC49H55N6O9P
Molecular Weight902.99 g/mol
Exact Mass902.38
IUPAC Name3-[[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]-N-[3-[[(1S)-1-(4-methyl-1,3-dioxetan-2-yl)ethoxy]-phenoxyphosphoryl]propyl]benzamide
SMILESCC1OC([C@H](C)OP(=O)(CCCNC(=O)c2cccc(CN3C(=O)N(Cc4ccc5[nH]nc(N)c5c4)[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@H]3Cc3ccccc3)c2)Oc2ccccc2)O1
InChIInChI=1S/C49H55N6O9P/c1-32(48-61-33(2)62-48)63-65(60,64-39-20-10-5-11-21-39)25-13-24-51-47(58)38-19-12-18-36(26-38)30-54-42(28-34-14-6-3-7-15-34)44(56)45(57)43(29-35-16-8-4-9-17-35)55(49(54)59)31-37-22-23-41-40(27-37)46(50)53-52-41/h3-12,14-23,26-27,32-33,42-45,48,56-57H,13,24-25,28-31H2,1-2H3,(H,51,58)(H3,50,52,53)/t32-,33?,42+,43+,44-,45-,48?,65?/m0/s1
InChIKeyBZKWGBSSQZIDLD-UTKWZRQSSA-N
XLogP7.04
TPSA201.80 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500902.99
LogP ≤ 57.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]-N-[3-[[(1S)-1-(4-methyl-1,3-dioxetan-2-yl)ethoxy]-phenoxyphosphoryl]propyl]benzamide 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 3-[[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]-N-[3-[[(1S)-1-(4-methyl-1,3-dioxetan-2-yl)ethoxy]-phenoxyphosphoryl]propyl]benzamide?
The IUPAC name of 3-[[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]-N-[3-[[(1S)-1-(4-methyl-1,3-dioxetan-2-yl)ethoxy]-phenoxyphosphoryl]propyl]benzamide (CID 89111659) is 3-[[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]-N-[3-[[(1S)-1-(4-methyl-1,3-dioxetan-2-yl)ethoxy]-phenoxyphosphoryl]propyl]benzamide.
What is the SMILES notation for 3-[[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]-N-[3-[[(1S)-1-(4-methyl-1,3-dioxetan-2-yl)ethoxy]-phenoxyphosphoryl]propyl]benzamide?
The canonical SMILES for 3-[[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]-N-[3-[[(1S)-1-(4-methyl-1,3-dioxetan-2-yl)ethoxy]-phenoxyphosphoryl]propyl]benzamide is CC1OC([C@H](C)OP(=O)(CCCNC(=O)c2cccc(CN3C(=O)N(Cc4ccc5[nH]nc(N)c5c4)[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@H]3Cc3ccccc3)c2)Oc2ccccc2)O1.
What is the InChIKey of 3-[[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]-N-[3-[[(1S)-1-(4-methyl-1,3-dioxetan-2-yl)ethoxy]-phenoxyphosphoryl]propyl]benzamide?
The InChIKey is BZKWGBSSQZIDLD-UTKWZRQSSA-N. The full InChI is InChI=1S/C49H55N6O9P/c1-32(48-61-33(2)62-48)63-65(60,64-39-20-10-5-11-21-39)25-13-24-51-47(58)38-19-12-18-36(26-38)30-54-42(28-34-14-6-3-7-15-34)44(56)45(57)43(29-35-16-8-4-9-17-35)55(49(54)59)31-37-22-23-41-40(27-37)46(50)53-52-41/h3-12,14-23,26-27,32-33,42-45,48,56-57H,13,24-25,28-31H2,1-2H3,(H,51,58)(H3,50,52,53)/t32-,33?,42+,43+,44-,45-,48?,65?/m0/s1.
What are the key properties of 3-[[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]-N-[3-[[(1S)-1-(4-methyl-1,3-dioxetan-2-yl)ethoxy]-phenoxyphosphoryl]propyl]benzamide?
3-[[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]-N-[3-[[(1S)-1-(4-methyl-1,3-dioxetan-2-yl)ethoxy]-phenoxyphosphoryl]propyl]benzamide has a molecular weight of 902.99 g/mol, XLogP of 7.04, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]-N-[3-[[(1S)-1-(4-methyl-1,3-dioxetan-2-yl)ethoxy]-phenoxyphosphoryl]propyl]benzamide is sourced from PubChem (CID 89111659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).