(2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide

C26H35N3O6S — CID 100554779

IUPAC(2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC
InChIInChI=1S/C26H35N3O6S/c1-5-13-27-26(31)22(6-2)28(16-20-10-8-9-19(4)14-20)25(30)17-29(36(32,33)7-3)21-11-12-23-24(15-21)35-18-34-23/h8-12,14-15,22H,5-7,13,16-18H2,1-4H3,(H,27,31)/t22-/m0/s1
InChIKeyHOTDKLKPLRCKKL-QFIPXVFZSA-N
MW517.65 g/mol
LogP3.21
Rot. Bonds12

About (2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide

(2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide (PubChem CID 100554779) has the molecular formula C26H35N3O6S and a molecular weight of 517.65 g/mol. Its IUPAC name is (2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
PubChem CID100554779
Molecular FormulaC26H35N3O6S
Molecular Weight517.65 g/mol
Exact Mass517.22
IUPAC Name(2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC
InChIInChI=1S/C26H35N3O6S/c1-5-13-27-26(31)22(6-2)28(16-20-10-8-9-19(4)14-20)25(30)17-29(36(32,33)7-3)21-11-12-23-24(15-21)35-18-34-23/h8-12,14-15,22H,5-7,13,16-18H2,1-4H3,(H,27,31)/t22-/m0/s1
InChIKeyHOTDKLKPLRCKKL-QFIPXVFZSA-N
XLogP3.21
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.65
LogP ≤ 53.21
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]-[(3-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100673024
2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132625806
(2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 125054032
2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132680371
2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-butylbutanamide
CID 132733839
(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]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132733820
2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132631859
(2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125060259
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(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132627141
2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylpropanamide
CID 132726369

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of (2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide (CID 100554779) is (2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for (2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC.
What is the InChIKey of (2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is HOTDKLKPLRCKKL-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H35N3O6S/c1-5-13-27-26(31)22(6-2)28(16-20-10-8-9-19(4)14-20)25(30)17-29(36(32,33)7-3)21-11-12-23-24(15-21)35-18-34-23/h8-12,14-15,22H,5-7,13,16-18H2,1-4H3,(H,27,31)/t22-/m0/s1.
What are the key properties of (2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide?
(2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 517.65 g/mol, XLogP of 3.21, 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]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100554779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).