(2R)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide

C31H37N3O6S — CID 125107955

IUPAC(2R)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
SMILESCc1ccccc1CN(C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C
InChIInChI=1S/C31H37N3O6S/c1-22-11-9-10-14-24(22)19-33(26(30(36)32-31(2,3)4)17-23-12-7-6-8-13-23)29(35)20-34(41(5,37)38)25-15-16-27-28(18-25)40-21-39-27/h6-16,18,26H,17,19-21H2,1-5H3,(H,32,36)/t26-/m1/s1
InChIKeyOAXUVYYYGMWEQA-AREMUKBSSA-N
MW579.72 g/mol
LogP4.04
Rot. Bonds10

About (2R)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide

(2R)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide (PubChem CID 125107955) has the molecular formula C31H37N3O6S and a molecular weight of 579.72 g/mol. Its IUPAC name is (2R)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
PubChem CID125107955
Molecular FormulaC31H37N3O6S
Molecular Weight579.72 g/mol
Exact Mass579.24
IUPAC Name(2R)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
SMILESCc1ccccc1CN(C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C
InChIInChI=1S/C31H37N3O6S/c1-22-11-9-10-14-24(22)19-33(26(30(36)32-31(2,3)4)17-23-12-7-6-8-13-23)29(35)20-34(41(5,37)38)25-15-16-27-28(18-25)40-21-39-27/h6-16,18,26H,17,19-21H2,1-5H3,(H,32,36)/t26-/m1/s1
InChIKeyOAXUVYYYGMWEQA-AREMUKBSSA-N
XLogP4.04
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.72
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125111142
2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133152937
N-tert-butyl-2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133146964
N-tert-butyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133147623
(2R)-N-tert-butyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125108725
(2R)-N-tert-butyl-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide
CID 125109518
2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132631859
N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide
CID 133194073
(2R)-N-tert-butyl-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125100151
2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide
CID 132735561
(2R)-N-tert-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 125096962
(2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125109900

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide (CID 125107955) is (2R)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide is Cc1ccccc1CN(C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C.
What is the InChIKey of (2R)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
The InChIKey is OAXUVYYYGMWEQA-AREMUKBSSA-N. The full InChI is InChI=1S/C31H37N3O6S/c1-22-11-9-10-14-24(22)19-33(26(30(36)32-31(2,3)4)17-23-12-7-6-8-13-23)29(35)20-34(41(5,37)38)25-15-16-27-28(18-25)40-21-39-27/h6-16,18,26H,17,19-21H2,1-5H3,(H,32,36)/t26-/m1/s1.
What are the key properties of (2R)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
(2R)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide has a molecular weight of 579.72 g/mol, XLogP of 4.04, 10 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(methylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide is sourced from PubChem (CID 125107955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).