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

C29H39N3O6S — CID 100606534

IUPAC(2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC
InChIInChI=1S/C29H39N3O6S/c1-3-25(29(34)30-23-13-9-6-10-14-23)31(18-17-22-11-7-5-8-12-22)28(33)20-32(39(35,36)4-2)24-15-16-26-27(19-24)38-21-37-26/h5,7-8,11-12,15-16,19,23,25H,3-4,6,9-10,13-14,17-18,20-21H2,1-2H3,(H,30,34)/t25-/m0/s1
InChIKeyHQVCKSZXJYZWFL-VWLOTQADSA-N
MW557.71 g/mol
LogP3.87
Rot. Bonds12

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

(2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide (PubChem CID 100606534) has the molecular formula C29H39N3O6S and a molecular weight of 557.71 g/mol. Its IUPAC name is (2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
PubChem CID100606534
Molecular FormulaC29H39N3O6S
Molecular Weight557.71 g/mol
Exact Mass557.26
IUPAC Name(2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC
InChIInChI=1S/C29H39N3O6S/c1-3-25(29(34)30-23-13-9-6-10-14-23)31(18-17-22-11-7-5-8-12-22)28(33)20-32(39(35,36)4-2)24-15-16-26-27(19-24)38-21-37-26/h5,7-8,11-12,15-16,19,23,25H,3-4,6,9-10,13-14,17-18,20-21H2,1-2H3,(H,30,34)/t25-/m0/s1
InChIKeyHQVCKSZXJYZWFL-VWLOTQADSA-N
XLogP3.87
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.71
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 132625810
(2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide
CID 100520176
(2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100634970
(2R)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100605971
(2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100513473
(2S)-2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100606256
(2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide
CID 100574480
2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132625806
2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
CID 132682525
2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132628718
2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132631661
(2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100580206

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide?
The IUPAC name of (2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide (CID 100606534) is (2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide.
What is the SMILES notation for (2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide?
The canonical SMILES for (2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide is CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)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]-(2-phenylethyl)amino]-N-cyclohexylbutanamide?
The InChIKey is HQVCKSZXJYZWFL-VWLOTQADSA-N. The full InChI is InChI=1S/C29H39N3O6S/c1-3-25(29(34)30-23-13-9-6-10-14-23)31(18-17-22-11-7-5-8-12-22)28(33)20-32(39(35,36)4-2)24-15-16-26-27(19-24)38-21-37-26/h5,7-8,11-12,15-16,19,23,25H,3-4,6,9-10,13-14,17-18,20-21H2,1-2H3,(H,30,34)/t25-/m0/s1.
What are the key properties of (2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide?
(2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide has a molecular weight of 557.71 g/mol, XLogP of 3.87, 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]-(2-phenylethyl)amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100606534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).