(2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide

C28H37N3O6S — CID 100520176

IUPAC(2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide
SMILESCCS(=O)(=O)N(CC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NC1CCCCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C28H37N3O6S/c1-3-38(34,35)31(24-14-15-25-26(18-24)37-20-36-25)19-27(32)30(17-16-22-10-6-4-7-11-22)21(2)28(33)29-23-12-8-5-9-13-23/h4,6-7,10-11,14-15,18,21,23H,3,5,8-9,12-13,16-17,19-20H2,1-2H3,(H,29,33)/t21-/m0/s1
InChIKeyQKFMSMSAYGFZND-NRFANRHFSA-N
MW543.69 g/mol
LogP3.48
Rot. Bonds11

About (2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide

(2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide (PubChem CID 100520176) has the molecular formula C28H37N3O6S and a molecular weight of 543.69 g/mol. Its IUPAC name is (2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide
PubChem CID100520176
Molecular FormulaC28H37N3O6S
Molecular Weight543.69 g/mol
Exact Mass543.24
IUPAC Name(2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide
SMILESCCS(=O)(=O)N(CC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NC1CCCCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C28H37N3O6S/c1-3-38(34,35)31(24-14-15-25-26(18-24)37-20-36-25)19-27(32)30(17-16-22-10-6-4-7-11-22)21(2)28(33)29-23-12-8-5-9-13-23/h4,6-7,10-11,14-15,18,21,23H,3,5,8-9,12-13,16-17,19-20H2,1-2H3,(H,29,33)/t21-/m0/s1
InChIKeyQKFMSMSAYGFZND-NRFANRHFSA-N
XLogP3.48
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.69
LogP ≤ 53.48
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]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100606534
2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 132625810
2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132625803
(2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125104297
(2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125060259
(2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide
CID 100574480
(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
(2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100505066
2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-butylpropanamide
CID 132726361
(2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100513473
2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-ethylpropanamide
CID 132943966

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide?
The IUPAC name of (2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide (CID 100520176) is (2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide.
What is the SMILES notation for (2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide?
The canonical SMILES for (2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide is CCS(=O)(=O)N(CC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NC1CCCCC1)c1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide?
The InChIKey is QKFMSMSAYGFZND-NRFANRHFSA-N. The full InChI is InChI=1S/C28H37N3O6S/c1-3-38(34,35)31(24-14-15-25-26(18-24)37-20-36-25)19-27(32)30(17-16-22-10-6-4-7-11-22)21(2)28(33)29-23-12-8-5-9-13-23/h4,6-7,10-11,14-15,18,21,23H,3,5,8-9,12-13,16-17,19-20H2,1-2H3,(H,29,33)/t21-/m0/s1.
What are the key properties of (2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide?
(2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide has a molecular weight of 543.69 g/mol, XLogP of 3.48, 11 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]-(2-phenylethyl)amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 100520176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).