(2S,3R)-5-methyl-3-[[methylsulfonyl(3-phenylprop-2-enyl)amino]carbamoyl]-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide

C32H43N3O6S — CID 173231835

IUPAC(2S,3R)-5-methyl-3-[[methylsulfonyl(3-phenylprop-2-enyl)amino]carbamoyl]-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide
SMILESCC(C)CC(C(=O)NN(CC=Cc1ccccc1)S(C)(=O)=O)[C@H](CC=Cc1ccccc1)C(=O)NOC1CCCCO1
InChIInChI=1S/C32H43N3O6S/c1-25(2)24-29(31(36)33-35(42(3,38)39)22-13-19-27-16-8-5-9-17-27)28(20-12-18-26-14-6-4-7-15-26)32(37)34-41-30-21-10-11-23-40-30/h4-9,12-19,25,28-30H,10-11,20-24H2,1-3H3,(H,33,36)(H,34,37)/t28-,29?,30?/m0/s1
InChIKeyLQRSPDJABMDKGH-ZMTVJDMPSA-N
MW597.78 g/mol
LogP4.95
Rot. Bonds15

About (2S,3R)-5-methyl-3-[[methylsulfonyl(3-phenylprop-2-enyl)amino]carbamoyl]-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide

(2S,3R)-5-methyl-3-[[methylsulfonyl(3-phenylprop-2-enyl)amino]carbamoyl]-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide (PubChem CID 173231835) has the molecular formula C32H43N3O6S and a molecular weight of 597.78 g/mol. Its IUPAC name is (2S,3R)-5-methyl-3-[[methylsulfonyl(3-phenylprop-2-enyl)amino]carbamoyl]-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide.

Molecular Properties

Compound Name(2S,3R)-5-methyl-3-[[methylsulfonyl(3-phenylprop-2-enyl)amino]carbamoyl]-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide
PubChem CID173231835
Molecular FormulaC32H43N3O6S
Molecular Weight597.78 g/mol
Exact Mass597.29
IUPAC Name(2S,3R)-5-methyl-3-[[methylsulfonyl(3-phenylprop-2-enyl)amino]carbamoyl]-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide
SMILESCC(C)CC(C(=O)NN(CC=Cc1ccccc1)S(C)(=O)=O)[C@H](CC=Cc1ccccc1)C(=O)NOC1CCCCO1
InChIInChI=1S/C32H43N3O6S/c1-25(2)24-29(31(36)33-35(42(3,38)39)22-13-19-27-16-8-5-9-17-27)28(20-12-18-26-14-6-4-7-15-26)32(37)34-41-30-21-10-11-23-40-30/h4-9,12-19,25,28-30H,10-11,20-24H2,1-3H3,(H,33,36)(H,34,37)/t28-,29?,30?/m0/s1
InChIKeyLQRSPDJABMDKGH-ZMTVJDMPSA-N
XLogP4.95
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.78
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S,3R)-5-methyl-3-[[methylsulfonyl(3-phenylprop-2-enyl)amino]carbamoyl]-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide 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 (2S,3R)-5-methyl-3-[[methylsulfonyl(3-phenylprop-2-enyl)amino]carbamoyl]-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide?
The IUPAC name of (2S,3R)-5-methyl-3-[[methylsulfonyl(3-phenylprop-2-enyl)amino]carbamoyl]-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide (CID 173231835) is (2S,3R)-5-methyl-3-[[methylsulfonyl(3-phenylprop-2-enyl)amino]carbamoyl]-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide.
What is the SMILES notation for (2S,3R)-5-methyl-3-[[methylsulfonyl(3-phenylprop-2-enyl)amino]carbamoyl]-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide?
The canonical SMILES for (2S,3R)-5-methyl-3-[[methylsulfonyl(3-phenylprop-2-enyl)amino]carbamoyl]-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide is CC(C)CC(C(=O)NN(CC=Cc1ccccc1)S(C)(=O)=O)[C@H](CC=Cc1ccccc1)C(=O)NOC1CCCCO1.
What is the InChIKey of (2S,3R)-5-methyl-3-[[methylsulfonyl(3-phenylprop-2-enyl)amino]carbamoyl]-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide?
The InChIKey is LQRSPDJABMDKGH-ZMTVJDMPSA-N. The full InChI is InChI=1S/C32H43N3O6S/c1-25(2)24-29(31(36)33-35(42(3,38)39)22-13-19-27-16-8-5-9-17-27)28(20-12-18-26-14-6-4-7-15-26)32(37)34-41-30-21-10-11-23-40-30/h4-9,12-19,25,28-30H,10-11,20-24H2,1-3H3,(H,33,36)(H,34,37)/t28-,29?,30?/m0/s1.
What are the key properties of (2S,3R)-5-methyl-3-[[methylsulfonyl(3-phenylprop-2-enyl)amino]carbamoyl]-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide?
(2S,3R)-5-methyl-3-[[methylsulfonyl(3-phenylprop-2-enyl)amino]carbamoyl]-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide has a molecular weight of 597.78 g/mol, XLogP of 4.95, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-5-methyl-3-[[methylsulfonyl(3-phenylprop-2-enyl)amino]carbamoyl]-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide is sourced from PubChem (CID 173231835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).