(2S)-2-[benzyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-methyl-3-phenylpropanamide

C28H31N3O6S — CID 100661563

IUPAC(2S)-2-[benzyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O
InChIInChI=1S/C28H31N3O6S/c1-29-28(33)24(17-21-9-5-3-6-10-21)30(19-22-11-7-4-8-12-22)27(32)20-31(38(2,34)35)23-13-14-25-26(18-23)37-16-15-36-25/h3-14,18,24H,15-17,19-20H2,1-2H3,(H,29,33)/t24-/m0/s1
InChIKeyLGBQCPLLKMWEIT-DEOSSOPVSA-N
MW537.64 g/mol
LogP2.61
Rot. Bonds10

About (2S)-2-[benzyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-methyl-3-phenylpropanamide

(2S)-2-[benzyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 100661563) has the molecular formula C28H31N3O6S and a molecular weight of 537.64 g/mol. Its IUPAC name is (2S)-2-[benzyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[benzyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID100661563
Molecular FormulaC28H31N3O6S
Molecular Weight537.64 g/mol
Exact Mass537.19
IUPAC Name(2S)-2-[benzyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O
InChIInChI=1S/C28H31N3O6S/c1-29-28(33)24(17-21-9-5-3-6-10-21)30(19-22-11-7-4-8-12-22)27(32)20-31(38(2,34)35)23-13-14-25-26(18-23)37-16-15-36-25/h3-14,18,24H,15-17,19-20H2,1-2H3,(H,29,33)/t24-/m0/s1
InChIKeyLGBQCPLLKMWEIT-DEOSSOPVSA-N
XLogP2.61
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.64
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100688252
2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132627135
(2R)-2-[benzyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125070314
(2R)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100688222
2-[(4-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132635553
N-tert-butyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133147623
2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132627404
N-[(4-bromophenyl)methyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 132642649
2-[(4-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133249721
(2R)-2-[(4-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125105370
N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide
CID 133233707
(2S)-N-cyclohexyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100618624

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[benzyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-methyl-3-phenylpropanamide (CID 100661563) is (2S)-2-[benzyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[benzyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[benzyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[benzyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is LGBQCPLLKMWEIT-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H31N3O6S/c1-29-28(33)24(17-21-9-5-3-6-10-21)30(19-22-11-7-4-8-12-22)27(32)20-31(38(2,34)35)23-13-14-25-26(18-23)37-16-15-36-25/h3-14,18,24H,15-17,19-20H2,1-2H3,(H,29,33)/t24-/m0/s1.
What are the key properties of (2S)-2-[benzyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-methyl-3-phenylpropanamide?
(2S)-2-[benzyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 537.64 g/mol, XLogP of 2.61, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 100661563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).