(2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide

C27H37N3O6S — CID 100513473

IUPAC(2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
SMILESCC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC
InChIInChI=1S/C27H37N3O6S/c1-5-23(27(32)28-17-20(3)4)29(15-14-21-10-8-7-9-11-21)26(31)18-30(37(33,34)6-2)22-12-13-24-25(16-22)36-19-35-24/h7-13,16,20,23H,5-6,14-15,17-19H2,1-4H3,(H,28,32)/t23-/m1/s1
InChIKeyCQAXFJISQRIBCU-HSZRJFAPSA-N
MW531.68 g/mol
LogP3.19
Rot. Bonds13

About (2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide

(2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide (PubChem CID 100513473) has the molecular formula C27H37N3O6S and a molecular weight of 531.68 g/mol. Its IUPAC name is (2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
PubChem CID100513473
Molecular FormulaC27H37N3O6S
Molecular Weight531.68 g/mol
Exact Mass531.24
IUPAC Name(2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
SMILESCC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC
InChIInChI=1S/C27H37N3O6S/c1-5-23(27(32)28-17-20(3)4)29(15-14-21-10-8-7-9-11-21)26(31)18-30(37(33,34)6-2)22-12-13-24-25(16-22)36-19-35-24/h7-13,16,20,23H,5-6,14-15,17-19H2,1-4H3,(H,28,32)/t23-/m1/s1
InChIKeyCQAXFJISQRIBCU-HSZRJFAPSA-N
XLogP3.19
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.68
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100634970
2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
CID 132682525
(2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100606534
(2R)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100513003
N-butan-2-yl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]butanamide
CID 132737323
(2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-benzylamino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125088845
2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132734780
2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133171431
(2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide
CID 100520176
2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132737296
(2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100514999
2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 132625810

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
The IUPAC name of (2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide (CID 100513473) is (2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for (2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
The canonical SMILES for (2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)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)OCO2)S(=O)(=O)CC.
What is the InChIKey of (2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
The InChIKey is CQAXFJISQRIBCU-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H37N3O6S/c1-5-23(27(32)28-17-20(3)4)29(15-14-21-10-8-7-9-11-21)26(31)18-30(37(33,34)6-2)22-12-13-24-25(16-22)36-19-35-24/h7-13,16,20,23H,5-6,14-15,17-19H2,1-4H3,(H,28,32)/t23-/m1/s1.
What are the key properties of (2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
(2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide has a molecular weight of 531.68 g/mol, XLogP of 3.19, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 100513473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).