(2R)-2-[benzyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide

C28H39N3O4S — CID 100524299

IUPAC(2R)-2-[benzyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O
InChIInChI=1S/C28H39N3O4S/c1-5-26(28(33)29-24-14-10-7-11-15-24)30(19-23-12-8-6-9-13-23)27(32)20-31(36(4,34)35)25-17-21(2)16-22(3)18-25/h6,8-9,12-13,16-18,24,26H,5,7,10-11,14-15,19-20H2,1-4H3,(H,29,33)/t26-/m1/s1
InChIKeyORXVIGYDSCUHCH-AREMUKBSSA-N
MW513.70 g/mol
LogP4.33
Rot. Bonds10

About (2R)-2-[benzyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide

(2R)-2-[benzyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide (PubChem CID 100524299) has the molecular formula C28H39N3O4S and a molecular weight of 513.70 g/mol. Its IUPAC name is (2R)-2-[benzyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name(2R)-2-[benzyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
PubChem CID100524299
Molecular FormulaC28H39N3O4S
Molecular Weight513.70 g/mol
Exact Mass513.27
IUPAC Name(2R)-2-[benzyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O
InChIInChI=1S/C28H39N3O4S/c1-5-26(28(33)29-24-14-10-7-11-15-24)30(19-23-12-8-6-9-13-23)27(32)20-31(36(4,34)35)25-17-21(2)16-22(3)18-25/h6,8-9,12-13,16-18,24,26H,5,7,10-11,14-15,19-20H2,1-4H3,(H,29,33)/t26-/m1/s1
InChIKeyORXVIGYDSCUHCH-AREMUKBSSA-N
XLogP4.33
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.70
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclohexyl-2-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132623226
2-[benzyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
CID 132617505
2-[benzyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 132617494
2-[benzyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
CID 132619296
2-[(4-bromophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253238
(2R)-2-[benzyl-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100524796
(2S)-N-cyclohexyl-2-[[2-(3-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100544660
(2R)-2-[benzyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100524277
(2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100536227
(2S)-2-[(4-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100505559
2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132633637
(2S)-2-[benzyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100538665

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of (2R)-2-[benzyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide (CID 100524299) is (2R)-2-[benzyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for (2R)-2-[benzyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for (2R)-2-[benzyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide is CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O.
What is the InChIKey of (2R)-2-[benzyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide?
The InChIKey is ORXVIGYDSCUHCH-AREMUKBSSA-N. The full InChI is InChI=1S/C28H39N3O4S/c1-5-26(28(33)29-24-14-10-7-11-15-24)30(19-23-12-8-6-9-13-23)27(32)20-31(36(4,34)35)25-17-21(2)16-22(3)18-25/h6,8-9,12-13,16-18,24,26H,5,7,10-11,14-15,19-20H2,1-4H3,(H,29,33)/t26-/m1/s1.
What are the key properties of (2R)-2-[benzyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide?
(2R)-2-[benzyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide has a molecular weight of 513.70 g/mol, XLogP of 4.33, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[benzyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100524299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).