(2R)-N-[[4-[(2R,4R,5S,6S)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide

C44H53N3O6S — CID 6689252

IUPAC(2R)-N-[[4-[(2R,4R,5S,6S)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
SMILESC=CCN(C[C@@H]1O[C@H](c2ccc(CNC(=O)[C@@H](Cc3ccccc3)NS(=O)(=O)c3ccc(C)cc3)cc2)OC(c2ccc(CO)cc2)[C@@H]1C)C1CCCC1
InChIInChI=1S/C44H53N3O6S/c1-4-26-47(38-12-8-9-13-38)29-41-32(3)42(36-20-18-35(30-48)19-21-36)53-44(52-41)37-22-16-34(17-23-37)28-45-43(49)40(27-33-10-6-5-7-11-33)46-54(50,51)39-24-14-31(2)15-25-39/h4-7,10-11,14-25,32,38,40-42,44,46,48H,1,8-9,12-13,26-30H2,2-3H3,(H,45,49)/t32-,40-,41+,42?,44+/m1/s1
InChIKeyVPVIGZGUSILVOY-VHNDDLKESA-N
MW751.99 g/mol
LogP6.92
Rot. Bonds16

About (2R)-N-[[4-[(2R,4R,5S,6S)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide

(2R)-N-[[4-[(2R,4R,5S,6S)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide (PubChem CID 6689252) has the molecular formula C44H53N3O6S and a molecular weight of 751.99 g/mol. Its IUPAC name is (2R)-N-[[4-[(2R,4R,5S,6S)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-[[4-[(2R,4R,5S,6S)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
PubChem CID6689252
Molecular FormulaC44H53N3O6S
Molecular Weight751.99 g/mol
Exact Mass751.37
IUPAC Name(2R)-N-[[4-[(2R,4R,5S,6S)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
SMILESC=CCN(C[C@@H]1O[C@H](c2ccc(CNC(=O)[C@@H](Cc3ccccc3)NS(=O)(=O)c3ccc(C)cc3)cc2)OC(c2ccc(CO)cc2)[C@@H]1C)C1CCCC1
InChIInChI=1S/C44H53N3O6S/c1-4-26-47(38-12-8-9-13-38)29-41-32(3)42(36-20-18-35(30-48)19-21-36)53-44(52-41)37-22-16-34(17-23-37)28-45-43(49)40(27-33-10-6-5-7-11-33)46-54(50,51)39-24-14-31(2)15-25-39/h4-7,10-11,14-25,32,38,40-42,44,46,48H,1,8-9,12-13,26-30H2,2-3H3,(H,45,49)/t32-,40-,41+,42?,44+/m1/s1
InChIKeyVPVIGZGUSILVOY-VHNDDLKESA-N
XLogP6.92
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.99
LogP ≤ 56.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R)-N-[[4-[(2R,4R,5S,6S)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 4309071
(2R)-N-[[2-[4-[(2R,4R,6S)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 6700452
N-[[3-[4-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 4218125
(2R)-N-[[3-[4-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 6683416
N-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 4061970
(2R)-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 6693045
N-[[2-[4-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3479198
methyl 2-[[2-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 3552223
[1-[[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate
CID 3441138
N-[[3-[4-[(2S,4S,5R,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
CID 6683524
N-[[4-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3556354
tert-butyl (2S)-1-[[(2R,4R,5S,6S)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[[[(2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]methyl]phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 6691321

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[4-[(2R,4R,5S,6S)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-[[4-[(2R,4R,5S,6S)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide (CID 6689252) is (2R)-N-[[4-[(2R,4R,5S,6S)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-[[4-[(2R,4R,5S,6S)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-[[4-[(2R,4R,5S,6S)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide is C=CCN(C[C@@H]1O[C@H](c2ccc(CNC(=O)[C@@H](Cc3ccccc3)NS(=O)(=O)c3ccc(C)cc3)cc2)OC(c2ccc(CO)cc2)[C@@H]1C)C1CCCC1.
What is the InChIKey of (2R)-N-[[4-[(2R,4R,5S,6S)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The InChIKey is VPVIGZGUSILVOY-VHNDDLKESA-N. The full InChI is InChI=1S/C44H53N3O6S/c1-4-26-47(38-12-8-9-13-38)29-41-32(3)42(36-20-18-35(30-48)19-21-36)53-44(52-41)37-22-16-34(17-23-37)28-45-43(49)40(27-33-10-6-5-7-11-33)46-54(50,51)39-24-14-31(2)15-25-39/h4-7,10-11,14-25,32,38,40-42,44,46,48H,1,8-9,12-13,26-30H2,2-3H3,(H,45,49)/t32-,40-,41+,42?,44+/m1/s1.
What are the key properties of (2R)-N-[[4-[(2R,4R,5S,6S)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?
(2R)-N-[[4-[(2R,4R,5S,6S)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide has a molecular weight of 751.99 g/mol, XLogP of 6.92, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[4-[(2R,4R,5S,6S)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide is sourced from PubChem (CID 6689252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).