N-[6-[4-hydroxy-2-[(4-methoxyphenyl)-[(4-methoxyphenyl)methoxy]-phenylmethyl]pyrrolidin-1-yl]-6-oxohexyl]-3-(pyridin-2-yldisulfanyl)propanamide

C40H47N3O6S2 — CID 87525902

IUPACN-[6-[4-hydroxy-2-[(4-methoxyphenyl)-[(4-methoxyphenyl)methoxy]-phenylmethyl]pyrrolidin-1-yl]-6-oxohexyl]-3-(pyridin-2-yldisulfanyl)propanamide
SMILESCOc1ccc(COC(c2ccccc2)(c2ccc(OC)cc2)C2CC(O)CN2C(=O)CCCCCNC(=O)CCSSc2ccccn2)cc1
InChIInChI=1S/C40H47N3O6S2/c1-47-34-19-15-30(16-20-34)29-49-40(31-11-5-3-6-12-31,32-17-21-35(48-2)22-18-32)36-27-33(44)28-43(36)39(46)14-7-4-9-24-41-37(45)23-26-50-51-38-13-8-10-25-42-38/h3,5-6,8,10-13,15-22,25,33,36,44H,4,7,9,14,23-24,26-29H2,1-2H3,(H,41,45)
InChIKeyRWUNKJYXZDAPKJ-UHFFFAOYSA-N
MW729.97 g/mol
LogP7.03
Rot. Bonds19

About N-[6-[4-hydroxy-2-[(4-methoxyphenyl)-[(4-methoxyphenyl)methoxy]-phenylmethyl]pyrrolidin-1-yl]-6-oxohexyl]-3-(pyridin-2-yldisulfanyl)propanamide

N-[6-[4-hydroxy-2-[(4-methoxyphenyl)-[(4-methoxyphenyl)methoxy]-phenylmethyl]pyrrolidin-1-yl]-6-oxohexyl]-3-(pyridin-2-yldisulfanyl)propanamide (PubChem CID 87525902) has the molecular formula C40H47N3O6S2 and a molecular weight of 729.97 g/mol. Its IUPAC name is N-[6-[4-hydroxy-2-[(4-methoxyphenyl)-[(4-methoxyphenyl)methoxy]-phenylmethyl]pyrrolidin-1-yl]-6-oxohexyl]-3-(pyridin-2-yldisulfanyl)propanamide.

Molecular Properties

Compound NameN-[6-[4-hydroxy-2-[(4-methoxyphenyl)-[(4-methoxyphenyl)methoxy]-phenylmethyl]pyrrolidin-1-yl]-6-oxohexyl]-3-(pyridin-2-yldisulfanyl)propanamide
PubChem CID87525902
Molecular FormulaC40H47N3O6S2
Molecular Weight729.97 g/mol
Exact Mass729.29
IUPAC NameN-[6-[4-hydroxy-2-[(4-methoxyphenyl)-[(4-methoxyphenyl)methoxy]-phenylmethyl]pyrrolidin-1-yl]-6-oxohexyl]-3-(pyridin-2-yldisulfanyl)propanamide
SMILESCOc1ccc(COC(c2ccccc2)(c2ccc(OC)cc2)C2CC(O)CN2C(=O)CCCCCNC(=O)CCSSc2ccccn2)cc1
InChIInChI=1S/C40H47N3O6S2/c1-47-34-19-15-30(16-20-34)29-49-40(31-11-5-3-6-12-31,32-17-21-35(48-2)22-18-32)36-27-33(44)28-43(36)39(46)14-7-4-9-24-41-37(45)23-26-50-51-38-13-8-10-25-42-38/h3,5-6,8,10-13,15-22,25,33,36,44H,4,7,9,14,23-24,26-29H2,1-2H3,(H,41,45)
InChIKeyRWUNKJYXZDAPKJ-UHFFFAOYSA-N
XLogP7.03
TPSA110.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.97
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[6-[4-hydroxy-2-[(4-methoxyphenyl)-[(4-methoxyphenyl)methoxy]-phenylmethyl]pyrrolidin-1-yl]-6-oxohexyl]-3-(pyridin-2-yldisulfanyl)propanamide 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 N-[6-[4-hydroxy-2-[(4-methoxyphenyl)-[(4-methoxyphenyl)methoxy]-phenylmethyl]pyrrolidin-1-yl]-6-oxohexyl]-3-(pyridin-2-yldisulfanyl)propanamide?
The IUPAC name of N-[6-[4-hydroxy-2-[(4-methoxyphenyl)-[(4-methoxyphenyl)methoxy]-phenylmethyl]pyrrolidin-1-yl]-6-oxohexyl]-3-(pyridin-2-yldisulfanyl)propanamide (CID 87525902) is N-[6-[4-hydroxy-2-[(4-methoxyphenyl)-[(4-methoxyphenyl)methoxy]-phenylmethyl]pyrrolidin-1-yl]-6-oxohexyl]-3-(pyridin-2-yldisulfanyl)propanamide.
What is the SMILES notation for N-[6-[4-hydroxy-2-[(4-methoxyphenyl)-[(4-methoxyphenyl)methoxy]-phenylmethyl]pyrrolidin-1-yl]-6-oxohexyl]-3-(pyridin-2-yldisulfanyl)propanamide?
The canonical SMILES for N-[6-[4-hydroxy-2-[(4-methoxyphenyl)-[(4-methoxyphenyl)methoxy]-phenylmethyl]pyrrolidin-1-yl]-6-oxohexyl]-3-(pyridin-2-yldisulfanyl)propanamide is COc1ccc(COC(c2ccccc2)(c2ccc(OC)cc2)C2CC(O)CN2C(=O)CCCCCNC(=O)CCSSc2ccccn2)cc1.
What is the InChIKey of N-[6-[4-hydroxy-2-[(4-methoxyphenyl)-[(4-methoxyphenyl)methoxy]-phenylmethyl]pyrrolidin-1-yl]-6-oxohexyl]-3-(pyridin-2-yldisulfanyl)propanamide?
The InChIKey is RWUNKJYXZDAPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47N3O6S2/c1-47-34-19-15-30(16-20-34)29-49-40(31-11-5-3-6-12-31,32-17-21-35(48-2)22-18-32)36-27-33(44)28-43(36)39(46)14-7-4-9-24-41-37(45)23-26-50-51-38-13-8-10-25-42-38/h3,5-6,8,10-13,15-22,25,33,36,44H,4,7,9,14,23-24,26-29H2,1-2H3,(H,41,45).
What are the key properties of N-[6-[4-hydroxy-2-[(4-methoxyphenyl)-[(4-methoxyphenyl)methoxy]-phenylmethyl]pyrrolidin-1-yl]-6-oxohexyl]-3-(pyridin-2-yldisulfanyl)propanamide?
N-[6-[4-hydroxy-2-[(4-methoxyphenyl)-[(4-methoxyphenyl)methoxy]-phenylmethyl]pyrrolidin-1-yl]-6-oxohexyl]-3-(pyridin-2-yldisulfanyl)propanamide has a molecular weight of 729.97 g/mol, XLogP of 7.03, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-hydroxy-2-[(4-methoxyphenyl)-[(4-methoxyphenyl)methoxy]-phenylmethyl]pyrrolidin-1-yl]-6-oxohexyl]-3-(pyridin-2-yldisulfanyl)propanamide is sourced from PubChem (CID 87525902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).