(2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-(2-phenylethyl)amino]-N-cyclohexylbutanamide

C29H41N3O4S — CID 100607848

IUPAC(2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-(2-phenylethyl)amino]-N-cyclohexylbutanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H41N3O4S/c1-3-27(29(34)30-25-16-9-5-10-17-25)32(23-21-24-14-7-4-8-15-24)28(33)20-13-22-31(2)37(35,36)26-18-11-6-12-19-26/h4,6-8,11-12,14-15,18-19,25,27H,3,5,9-10,13,16-17,20-23H2,1-2H3,(H,30,34)/t27-/m1/s1
InChIKeyOIGUBHBQVANGLS-HHHXNRCGSA-N
MW527.73 g/mol
LogP4.39
Rot. Bonds13

About (2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-(2-phenylethyl)amino]-N-cyclohexylbutanamide

(2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-(2-phenylethyl)amino]-N-cyclohexylbutanamide (PubChem CID 100607848) has the molecular formula C29H41N3O4S and a molecular weight of 527.73 g/mol. Its IUPAC name is (2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-(2-phenylethyl)amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name(2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-(2-phenylethyl)amino]-N-cyclohexylbutanamide
PubChem CID100607848
Molecular FormulaC29H41N3O4S
Molecular Weight527.73 g/mol
Exact Mass527.28
IUPAC Name(2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-(2-phenylethyl)amino]-N-cyclohexylbutanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H41N3O4S/c1-3-27(29(34)30-25-16-9-5-10-17-25)32(23-21-24-14-7-4-8-15-24)28(33)20-13-22-31(2)37(35,36)26-18-11-6-12-19-26/h4,6-8,11-12,14-15,18-19,25,27H,3,5,9-10,13,16-17,20-23H2,1-2H3,(H,30,34)/t27-/m1/s1
InChIKeyOIGUBHBQVANGLS-HHHXNRCGSA-N
XLogP4.39
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.73
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100548200
(2S)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100534643
2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132625925
2-[4-[benzenesulfonyl(methyl)amino]butanoyl-(2-phenylethyl)amino]-N-tert-butylbutanamide
CID 132619643
4-[benzenesulfonyl(methyl)amino]-N-benzyl-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]butanamide
CID 132617511
(2R)-N-cyclohexyl-2-[(2-phenylacetyl)-(2-phenylethyl)amino]butanamide
CID 100601484
4-[benzenesulfonyl(methyl)amino]-N-[(4-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 125077783
4-[benzenesulfonyl(methyl)amino]-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide
CID 100611169
N-cyclohexyl-2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
CID 132626212
2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 132628914
(2S)-N-cyclohexyl-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
CID 100608059
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide
CID 125058985

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-(2-phenylethyl)amino]-N-cyclohexylbutanamide?
The IUPAC name of (2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-(2-phenylethyl)amino]-N-cyclohexylbutanamide (CID 100607848) is (2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-(2-phenylethyl)amino]-N-cyclohexylbutanamide.
What is the SMILES notation for (2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-(2-phenylethyl)amino]-N-cyclohexylbutanamide?
The canonical SMILES for (2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-(2-phenylethyl)amino]-N-cyclohexylbutanamide is CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-(2-phenylethyl)amino]-N-cyclohexylbutanamide?
The InChIKey is OIGUBHBQVANGLS-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H41N3O4S/c1-3-27(29(34)30-25-16-9-5-10-17-25)32(23-21-24-14-7-4-8-15-24)28(33)20-13-22-31(2)37(35,36)26-18-11-6-12-19-26/h4,6-8,11-12,14-15,18-19,25,27H,3,5,9-10,13,16-17,20-23H2,1-2H3,(H,30,34)/t27-/m1/s1.
What are the key properties of (2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-(2-phenylethyl)amino]-N-cyclohexylbutanamide?
(2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-(2-phenylethyl)amino]-N-cyclohexylbutanamide has a molecular weight of 527.73 g/mol, XLogP of 4.39, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-(2-phenylethyl)amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100607848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).