N-butan-2-yl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]butanamide

C28H39N3O6S — CID 132737323

IUPACN-butan-2-yl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]butanamide
SMILESCCC(C)NC(=O)C(CC)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC
InChIInChI=1S/C28H39N3O6S/c1-5-21(4)29-28(33)24(6-2)30(16-15-22-11-9-8-10-12-22)27(32)20-31(38(34,35)7-3)23-13-14-25-26(19-23)37-18-17-36-25/h8-14,19,21,24H,5-7,15-18,20H2,1-4H3,(H,29,33)
InChIKeyRFWPIHULPPRXNY-UHFFFAOYSA-N
MW545.70 g/mol
LogP3.38
Rot. Bonds13

About N-butan-2-yl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]butanamide

N-butan-2-yl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]butanamide (PubChem CID 132737323) has the molecular formula C28H39N3O6S and a molecular weight of 545.70 g/mol. Its IUPAC name is N-butan-2-yl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]butanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]butanamide
PubChem CID132737323
Molecular FormulaC28H39N3O6S
Molecular Weight545.70 g/mol
Exact Mass545.26
IUPAC NameN-butan-2-yl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]butanamide
SMILESCCC(C)NC(=O)C(CC)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC
InChIInChI=1S/C28H39N3O6S/c1-5-21(4)29-28(33)24(6-2)30(16-15-22-11-9-8-10-12-22)27(32)20-31(38(34,35)7-3)23-13-14-25-26(19-23)37-18-17-36-25/h8-14,19,21,24H,5-7,15-18,20H2,1-4H3,(H,29,33)
InChIKeyRFWPIHULPPRXNY-UHFFFAOYSA-N
XLogP3.38
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.70
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
CID 132682525
(2S)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 100724569
2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 132682526
(2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100513473
(2R)-2-[benzyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100520581
(2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100634970
(2S)-N-[(2S)-butan-2-yl]-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 125089606
(2S)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-benzylamino]-N-[(2R)-butan-2-yl]butanamide
CID 125093251
(2S)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-benzylamino]-N-[(2S)-butan-2-yl]butanamide
CID 125093249
(2R)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100513003
(2S)-N-[(2S)-butan-2-yl]-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 125078296
2-[(4-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133259189

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]butanamide?
The IUPAC name of N-butan-2-yl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]butanamide (CID 132737323) is N-butan-2-yl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]butanamide.
What is the SMILES notation for N-butan-2-yl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]butanamide?
The canonical SMILES for N-butan-2-yl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]butanamide is CCC(C)NC(=O)C(CC)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC.
What is the InChIKey of N-butan-2-yl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]butanamide?
The InChIKey is RFWPIHULPPRXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O6S/c1-5-21(4)29-28(33)24(6-2)30(16-15-22-11-9-8-10-12-22)27(32)20-31(38(34,35)7-3)23-13-14-25-26(19-23)37-18-17-36-25/h8-14,19,21,24H,5-7,15-18,20H2,1-4H3,(H,29,33).
What are the key properties of N-butan-2-yl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]butanamide?
N-butan-2-yl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]butanamide has a molecular weight of 545.70 g/mol, XLogP of 3.38, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]butanamide is sourced from PubChem (CID 132737323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).