(2S)-2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-(2-phenylethyl)amino]-N-cyclohexylbutanamide

C30H41N3O6S — CID 100606256

IUPAC(2S)-2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-(2-phenylethyl)amino]-N-cyclohexylbutanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O
InChIInChI=1S/C30H41N3O6S/c1-3-26(30(35)31-24-13-8-5-9-14-24)32(20-18-23-11-6-4-7-12-23)29(34)15-10-19-33(40(2,36)37)25-16-17-27-28(21-25)39-22-38-27/h4,6-7,11-12,16-17,21,24,26H,3,5,8-10,13-15,18-20,22H2,1-2H3,(H,31,35)/t26-/m0/s1
InChIKeyJNVDYXSSCPUMAS-SANMLTNESA-N
MW571.74 g/mol
LogP4.26
Rot. Bonds13

About (2S)-2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-(2-phenylethyl)amino]-N-cyclohexylbutanamide

(2S)-2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-(2-phenylethyl)amino]-N-cyclohexylbutanamide (PubChem CID 100606256) has the molecular formula C30H41N3O6S and a molecular weight of 571.74 g/mol. Its IUPAC name is (2S)-2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-(2-phenylethyl)amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name(2S)-2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-(2-phenylethyl)amino]-N-cyclohexylbutanamide
PubChem CID100606256
Molecular FormulaC30H41N3O6S
Molecular Weight571.74 g/mol
Exact Mass571.27
IUPAC Name(2S)-2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-(2-phenylethyl)amino]-N-cyclohexylbutanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O
InChIInChI=1S/C30H41N3O6S/c1-3-26(30(35)31-24-13-8-5-9-14-24)32(20-18-23-11-6-4-7-12-23)29(34)15-10-19-33(40(2,36)37)25-16-17-27-28(21-25)39-22-38-27/h4,6-7,11-12,16-17,21,24,26H,3,5,8-10,13-15,18-20,22H2,1-2H3,(H,31,35)/t26-/m0/s1
InChIKeyJNVDYXSSCPUMAS-SANMLTNESA-N
XLogP4.26
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.74
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-benzylamino]-N-cyclohexylbutanamide
CID 132628141
2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 132625810
N-cyclopentyl-2-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
CID 132626780
(2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100606534
2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 132628914
N-cyclopentyl-2-[4-(4-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
CID 132623254
N-cyclohexyl-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
CID 132630532
N-cyclopentyl-2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
CID 132625496
2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-(2-phenylethyl)amino]-N-ethylbutanamide
CID 132684852
2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132640189
(2S)-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-(2-phenylethyl)amino]-N-propylbutanamide
CID 100637426
(2S)-N-cyclohexyl-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(2-methylphenyl)methyl]amino]butanamide
CID 100534944

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-(2-phenylethyl)amino]-N-cyclohexylbutanamide?
The IUPAC name of (2S)-2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-(2-phenylethyl)amino]-N-cyclohexylbutanamide (CID 100606256) is (2S)-2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-(2-phenylethyl)amino]-N-cyclohexylbutanamide.
What is the SMILES notation for (2S)-2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-(2-phenylethyl)amino]-N-cyclohexylbutanamide?
The canonical SMILES for (2S)-2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-(2-phenylethyl)amino]-N-cyclohexylbutanamide is CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-(2-phenylethyl)amino]-N-cyclohexylbutanamide?
The InChIKey is JNVDYXSSCPUMAS-SANMLTNESA-N. The full InChI is InChI=1S/C30H41N3O6S/c1-3-26(30(35)31-24-13-8-5-9-14-24)32(20-18-23-11-6-4-7-12-23)29(34)15-10-19-33(40(2,36)37)25-16-17-27-28(21-25)39-22-38-27/h4,6-7,11-12,16-17,21,24,26H,3,5,8-10,13-15,18-20,22H2,1-2H3,(H,31,35)/t26-/m0/s1.
What are the key properties of (2S)-2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-(2-phenylethyl)amino]-N-cyclohexylbutanamide?
(2S)-2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-(2-phenylethyl)amino]-N-cyclohexylbutanamide has a molecular weight of 571.74 g/mol, XLogP of 4.26, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-(2-phenylethyl)amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100606256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).