1-[[4-[[3-[(Z)-benzylsulfonyliminomethyl]pyrrolidin-1-yl]methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1R)-1-naphthalen-1-ylethyl]urea

About 1-[[4-[[3-[(Z)-benzylsulfonyliminomethyl]pyrrolidin-1-yl]methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1R)-1-naphthalen-1-ylethyl]urea

1-[[4-[[3-[(Z)-benzylsulfonyliminomethyl]pyrrolidin-1-yl]methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1R)-1-naphthalen-1-ylethyl]urea (PubChem CID 145471630) has the molecular formula C40H49N5O4S and a molecular weight of 695.93 g/mol. Its IUPAC name is 1-[[4-[[3-[(Z)-benzylsulfonyliminomethyl]pyrrolidin-1-yl]methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1R)-1-naphthalen-1-ylethyl]urea.

Molecular Properties

Compound Name	1-[[4-[[3-[(Z)-benzylsulfonyliminomethyl]pyrrolidin-1-yl]methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1R)-1-naphthalen-1-ylethyl]urea
PubChem CID	145471630
Molecular Formula	C40H49N5O4S
Molecular Weight	695.93 g/mol
Exact Mass	695.35
IUPAC Name	1-[[4-[[3-[(Z)-benzylsulfonyliminomethyl]pyrrolidin-1-yl]methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1R)-1-naphthalen-1-ylethyl]urea
SMILES	C[C@@H](NC(=O)N(CCCN1CCOCC1)Cc1ccc(CN2CCC(/C=N\S(=O)(=O)Cc3ccccc3)C2)cc1)c1cccc2ccccc12
InChI	InChI=1S/C40H49N5O4S/c1-32(38-14-7-12-37-11-5-6-13-39(37)38)42-40(46)45(21-8-20-43-23-25-49-26-24-43)30-34-17-15-33(16-18-34)28-44-22-19-36(29-44)27-41-50(47,48)31-35-9-3-2-4-10-35/h2-7,9-18,27,32,36H,8,19-26,28-31H2,1H3,(H,42,46)/b41-27-/t32-,36?/m1/s1
InChIKey	CAYBTZPWDGXIDV-BOWFHHIKSA-N
XLogP	6.26
TPSA	94.55 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	14
Heavy Atoms	50
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.93
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[3-[(Z)-benzylsulfonyliminomethyl]pyrrolidin-1-yl]methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1R)-1-naphthalen-1-ylethyl]urea?

The IUPAC name of 1-[[4-[[3-[(Z)-benzylsulfonyliminomethyl]pyrrolidin-1-yl]methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1R)-1-naphthalen-1-ylethyl]urea (CID 145471630) is 1-[[4-[[3-[(Z)-benzylsulfonyliminomethyl]pyrrolidin-1-yl]methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1R)-1-naphthalen-1-ylethyl]urea.

What is the SMILES notation for 1-[[4-[[3-[(Z)-benzylsulfonyliminomethyl]pyrrolidin-1-yl]methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1R)-1-naphthalen-1-ylethyl]urea?

The canonical SMILES for 1-[[4-[[3-[(Z)-benzylsulfonyliminomethyl]pyrrolidin-1-yl]methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1R)-1-naphthalen-1-ylethyl]urea is C[C@@H](NC(=O)N(CCCN1CCOCC1)Cc1ccc(CN2CCC(/C=N\S(=O)(=O)Cc3ccccc3)C2)cc1)c1cccc2ccccc12.

What is the InChIKey of 1-[[4-[[3-[(Z)-benzylsulfonyliminomethyl]pyrrolidin-1-yl]methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1R)-1-naphthalen-1-ylethyl]urea?

The InChIKey is CAYBTZPWDGXIDV-BOWFHHIKSA-N. The full InChI is InChI=1S/C40H49N5O4S/c1-32(38-14-7-12-37-11-5-6-13-39(37)38)42-40(46)45(21-8-20-43-23-25-49-26-24-43)30-34-17-15-33(16-18-34)28-44-22-19-36(29-44)27-41-50(47,48)31-35-9-3-2-4-10-35/h2-7,9-18,27,32,36H,8,19-26,28-31H2,1H3,(H,42,46)/b41-27-/t32-,36?/m1/s1.

What are the key properties of 1-[[4-[[3-[(Z)-benzylsulfonyliminomethyl]pyrrolidin-1-yl]methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1R)-1-naphthalen-1-ylethyl]urea?

1-[[4-[[3-[(Z)-benzylsulfonyliminomethyl]pyrrolidin-1-yl]methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1R)-1-naphthalen-1-ylethyl]urea has a molecular weight of 695.93 g/mol, XLogP of 6.26, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[[3-[(Z)-benzylsulfonyliminomethyl]pyrrolidin-1-yl]methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1R)-1-naphthalen-1-ylethyl]urea is sourced from PubChem (CID 145471630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).