(2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide

C33H39N3O6S — CID 100574480

IUPAC(2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide
SMILESCCS(=O)(=O)N(CC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C33H39N3O6S/c1-2-43(39,40)36(28-18-19-30-31(21-28)42-24-41-30)23-32(37)35(22-26-14-8-4-9-15-26)29(20-25-12-6-3-7-13-25)33(38)34-27-16-10-5-11-17-27/h3-4,6-9,12-15,18-19,21,27,29H,2,5,10-11,16-17,20,22-24H2,1H3,(H,34,38)/t29-/m0/s1
InChIKeyVRWYKGMWDSWLCT-LJAQVGFWSA-N
MW605.76 g/mol
LogP4.66
Rot. Bonds12

About (2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide

(2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100574480) has the molecular formula C33H39N3O6S and a molecular weight of 605.76 g/mol. Its IUPAC name is (2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID100574480
Molecular FormulaC33H39N3O6S
Molecular Weight605.76 g/mol
Exact Mass605.26
IUPAC Name(2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide
SMILESCCS(=O)(=O)N(CC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C33H39N3O6S/c1-2-43(39,40)36(28-18-19-30-31(21-28)42-24-41-30)23-32(37)35(22-26-14-8-4-9-15-26)29(20-25-12-6-3-7-13-25)33(38)34-27-16-10-5-11-17-27/h3-4,6-9,12-15,18-19,21,27,29H,2,5,10-11,16-17,20,22-24H2,1H3,(H,34,38)/t29-/m0/s1
InChIKeyVRWYKGMWDSWLCT-LJAQVGFWSA-N
XLogP4.66
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.76
LogP ≤ 54.66
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]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100604149
(2S)-N-cyclohexyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100619352
(2R)-2-[(4-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125084604
(2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100646551
N-cyclopentyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133263902
2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176770
(2R)-N-cyclopentyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125090929
(2R)-2-[benzyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125070314
(2S)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide
CID 100536606
(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-cyclohexylbutanamide
CID 132628718
(2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100606534

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide (CID 100574480) is (2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide is CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is VRWYKGMWDSWLCT-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H39N3O6S/c1-2-43(39,40)36(28-18-19-30-31(21-28)42-24-41-30)23-32(37)35(22-26-14-8-4-9-15-26)29(20-25-12-6-3-7-13-25)33(38)34-27-16-10-5-11-17-27/h3-4,6-9,12-15,18-19,21,27,29H,2,5,10-11,16-17,20,22-24H2,1H3,(H,34,38)/t29-/m0/s1.
What are the key properties of (2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide?
(2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 605.76 g/mol, XLogP of 4.66, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100574480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).