Mozenavir

C33H36N4O3 — CID 154044

IUPAC(4R,5S,6S,7R)-1,3-bis[(3-aminophenyl)methyl]-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one
SMILESC1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC(=CC=C3)N)CC4=CC(=CC=C4)N)CC5=CC=CC=C5)O)O
InChIInChI=1S/C33H36N4O3/c34-27-15-7-13-25(17-27)21-36-29(19-23-9-3-1-4-10-23)31(38)32(39)30(20-24-11-5-2-6-12-24)37(33(36)40)22-26-14-8-16-28(35)18-26/h1-18,29-32,38-39H,19-22,34-35H2/t29-,30-,31+,32+/m1/s1
InChIKeyKYRSNWPSSXSNEP-ZRTHHSRSSA-N
MW536.70 g/mol
LogP3.90
Rot. Bonds8

About Mozenavir

Mozenavir (PubChem CID 154044) has the molecular formula C33H36N4O3 and a molecular weight of 536.70 g/mol. Its IUPAC name is (4R,5S,6S,7R)-1,3-bis[(3-aminophenyl)methyl]-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one.

Molecular Properties

Compound NameMozenavir
PubChem CID154044
Molecular FormulaC33H36N4O3
Molecular Weight536.70 g/mol
Exact Mass536.28
IUPAC Name(4R,5S,6S,7R)-1,3-bis[(3-aminophenyl)methyl]-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one
SMILESC1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC(=CC=C3)N)CC4=CC(=CC=C4)N)CC5=CC=CC=C5)O)O
InChIInChI=1S/C33H36N4O3/c34-27-15-7-13-25(17-27)21-36-29(19-23-9-3-1-4-10-23)31(38)32(39)30(20-24-11-5-2-6-12-24)37(33(36)40)22-26-14-8-16-28(35)18-26/h1-18,29-32,38-39H,19-22,34-35H2/t29-,30-,31+,32+/m1/s1
InChIKeyKYRSNWPSSXSNEP-ZRTHHSRSSA-N
XLogP3.90
TPSA116.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity724

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.70
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[(3-iodophenyl)methyl]-1,3-diazepan-2-one
CID 463363
(4R,5S,6S,7R)-1-[(3-aminophenyl)methyl]-4,7-dibenzyl-5,6-dihydroxy-3-(naphthalen-2-ylmethyl)-1,3-diazepan-2-one
CID 463374
(4R,5R,6R)-1,3-bis[(3-amino-4-fluorophenyl)methyl]-4-benzyl-5-hydroxy-6-(2-phenylethyl)-1,3-diazinan-2-one
CID 471308
2H-1,3-Diazepin-2-one, hexahydro-5,6-dihydroxy-1,3,4,7-tetrakis(phenylmethyl)-, (4R,5S,6S,7R)-
CID 462313
(4R,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-diphenethyl-1,3-diazepan-2-one
CID 462321
(4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[(3-fluorophenyl)methyl]-5,6-dihydroxy-1,3-diazepan-2-one
CID 463338
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[(4-nitrophenyl)methyl]-1,3-diazepan-2-one
CID 469347
(4R,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis({[4-(propan-2-yl)phenyl]methyl})-1,3-diazepan-2-one
CID 462315
(4R,5S,6S,7R)-1,3-dibenzyl-4,7-bis(cyclohexylmethyl)-5,6-dihydroxy-1,3-diazepan-2-one
CID 462320
(4R,5S,6S,7R)-4,7-bis[(3-aminophenyl)methyl]-1,3-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one
CID 462332
(4R,5S,6S,7R)-1,3-dibenzyl-4,7-bis[[3-(dimethylamino)phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one
CID 462333
(4R,5S,6S,7R)-4,7-bis[(4-aminophenyl)methyl]-1,3-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one
CID 462334

Frequently Asked Questions

What is the IUPAC name of Mozenavir?
The IUPAC name of Mozenavir (CID 154044) is (4R,5S,6S,7R)-1,3-bis[(3-aminophenyl)methyl]-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one.
What is the SMILES notation for Mozenavir?
The canonical SMILES for Mozenavir is C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC(=CC=C3)N)CC4=CC(=CC=C4)N)CC5=CC=CC=C5)O)O.
What is the InChIKey of Mozenavir?
The InChIKey is KYRSNWPSSXSNEP-ZRTHHSRSSA-N. The full InChI is InChI=1S/C33H36N4O3/c34-27-15-7-13-25(17-27)21-36-29(19-23-9-3-1-4-10-23)31(38)32(39)30(20-24-11-5-2-6-12-24)37(33(36)40)22-26-14-8-16-28(35)18-26/h1-18,29-32,38-39H,19-22,34-35H2/t29-,30-,31+,32+/m1/s1.
What are the key properties of Mozenavir?
Mozenavir has a molecular weight of 536.70 g/mol, XLogP of 3.90, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Mozenavir is sourced from PubChem (CID 154044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).