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

C32H39N3O6S — CID 100513003

IUPAC(2R)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
SMILESCC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H39N3O6S/c1-4-28(32(37)33-22-24(2)3)34(18-17-25-11-7-5-8-12-25)31(36)23-35(42(38,39)27-13-9-6-10-14-27)26-15-16-29-30(21-26)41-20-19-40-29/h5-16,21,24,28H,4,17-20,22-23H2,1-3H3,(H,33,37)/t28-/m1/s1
InChIKeyPIYQXQVBSQRGTG-MUUNZHRXSA-N
MW593.75 g/mol
LogP4.28
Rot. Bonds13

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

(2R)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide (PubChem CID 100513003) has the molecular formula C32H39N3O6S and a molecular weight of 593.75 g/mol. Its IUPAC name is (2R)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
PubChem CID100513003
Molecular FormulaC32H39N3O6S
Molecular Weight593.75 g/mol
Exact Mass593.26
IUPAC Name(2R)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
SMILESCC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H39N3O6S/c1-4-28(32(37)33-22-24(2)3)34(18-17-25-11-7-5-8-12-25)31(36)23-35(42(38,39)27-13-9-6-10-14-27)26-15-16-29-30(21-26)41-20-19-40-29/h5-16,21,24,28H,4,17-20,22-23H2,1-3H3,(H,33,37)/t28-/m1/s1
InChIKeyPIYQXQVBSQRGTG-MUUNZHRXSA-N
XLogP4.28
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.75
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide
CID 132745322
2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 132752490
(2R)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100605971
(2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100513473
2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132757295
2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
CID 132682525
(2R)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-benzylamino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100739948
2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-benzylamino]-N-propylbutanamide
CID 132690445
N-butan-2-yl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]butanamide
CID 132737323
2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 132755056
(2S)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-benzylamino]-N-[(2R)-butan-2-yl]butanamide
CID 125093251
(2S)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-benzylamino]-N-[(2S)-butan-2-yl]butanamide
CID 125093249

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
The IUPAC name of (2R)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide (CID 100513003) is (2R)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for (2R)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
The canonical SMILES for (2R)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide is CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)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]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
The InChIKey is PIYQXQVBSQRGTG-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H39N3O6S/c1-4-28(32(37)33-22-24(2)3)34(18-17-25-11-7-5-8-12-25)31(36)23-35(42(38,39)27-13-9-6-10-14-27)26-15-16-29-30(21-26)41-20-19-40-29/h5-16,21,24,28H,4,17-20,22-23H2,1-3H3,(H,33,37)/t28-/m1/s1.
What are the key properties of (2R)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
(2R)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide has a molecular weight of 593.75 g/mol, XLogP of 4.28, 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]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 100513003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).