(2R)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-benzylamino]-N-(2-methylpropyl)-3-phenylpropanamide

C36H39N3O6S — CID 100739948

IUPAC(2R)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-benzylamino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1
InChIInChI=1S/C36H39N3O6S/c1-27(2)24-37-36(41)32(22-28-12-6-3-7-13-28)38(25-29-14-8-4-9-15-29)35(40)26-39(46(42,43)31-16-10-5-11-17-31)30-18-19-33-34(23-30)45-21-20-44-33/h3-19,23,27,32H,20-22,24-26H2,1-2H3,(H,37,41)/t32-/m1/s1
InChIKeyVOLWKJZBAIFELD-JGCGQSQUSA-N
MW641.79 g/mol
LogP5.07
Rot. Bonds13

About (2R)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-benzylamino]-N-(2-methylpropyl)-3-phenylpropanamide

(2R)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-benzylamino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 100739948) has the molecular formula C36H39N3O6S and a molecular weight of 641.79 g/mol. Its IUPAC name is (2R)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-benzylamino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-benzylamino]-N-(2-methylpropyl)-3-phenylpropanamide
PubChem CID100739948
Molecular FormulaC36H39N3O6S
Molecular Weight641.79 g/mol
Exact Mass641.26
IUPAC Name(2R)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-benzylamino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1
InChIInChI=1S/C36H39N3O6S/c1-27(2)24-37-36(41)32(22-28-12-6-3-7-13-28)38(25-29-14-8-4-9-15-29)35(40)26-39(46(42,43)31-16-10-5-11-17-31)30-18-19-33-34(23-30)45-21-20-44-33/h3-19,23,27,32H,20-22,24-26H2,1-2H3,(H,37,41)/t32-/m1/s1
InChIKeyVOLWKJZBAIFELD-JGCGQSQUSA-N
XLogP5.07
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.79
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133173108
2-[benzyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133212095
2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-benzylamino]-N-butan-2-yl-3-phenylpropanamide
CID 133226946
2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132642823
(2R)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100688222
(2R)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125077985
(2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-benzylamino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125088845
2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-benzylamino]-N-propylbutanamide
CID 132690445
2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide
CID 132745322
2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132643136
2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132757295
(2R)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100728628

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-benzylamino]-N-(2-methylpropyl)-3-phenylpropanamide?
The IUPAC name of (2R)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-benzylamino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 100739948) is (2R)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-benzylamino]-N-(2-methylpropyl)-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-benzylamino]-N-(2-methylpropyl)-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-benzylamino]-N-(2-methylpropyl)-3-phenylpropanamide is CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2R)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-benzylamino]-N-(2-methylpropyl)-3-phenylpropanamide?
The InChIKey is VOLWKJZBAIFELD-JGCGQSQUSA-N. The full InChI is InChI=1S/C36H39N3O6S/c1-27(2)24-37-36(41)32(22-28-12-6-3-7-13-28)38(25-29-14-8-4-9-15-29)35(40)26-39(46(42,43)31-16-10-5-11-17-31)30-18-19-33-34(23-30)45-21-20-44-33/h3-19,23,27,32H,20-22,24-26H2,1-2H3,(H,37,41)/t32-/m1/s1.
What are the key properties of (2R)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-benzylamino]-N-(2-methylpropyl)-3-phenylpropanamide?
(2R)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-benzylamino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 641.79 g/mol, XLogP of 5.07, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-benzylamino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 100739948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).