(2S)-N-cyclohexyl-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide

C31H45N3O5S — CID 100541633

IUPAC(2S)-N-cyclohexyl-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide
SMILESCCOc1ccccc1N(CCCC(=O)N(Cc1cccc(C)c1)[C@@H](CC)C(=O)NC1CCCCC1)S(C)(=O)=O
InChIInChI=1S/C31H45N3O5S/c1-5-27(31(36)32-26-16-8-7-9-17-26)33(23-25-15-12-14-24(3)22-25)30(35)20-13-21-34(40(4,37)38)28-18-10-11-19-29(28)39-6-2/h10-12,14-15,18-19,22,26-27H,5-9,13,16-17,20-21,23H2,1-4H3,(H,32,36)/t27-/m0/s1
InChIKeyKXOBHHPEZUKVIZ-MHZLTWQESA-N
MW571.78 g/mol
LogP5.20
Rot. Bonds14

About (2S)-N-cyclohexyl-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide

(2S)-N-cyclohexyl-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide (PubChem CID 100541633) has the molecular formula C31H45N3O5S and a molecular weight of 571.78 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide
PubChem CID100541633
Molecular FormulaC31H45N3O5S
Molecular Weight571.78 g/mol
Exact Mass571.31
IUPAC Name(2S)-N-cyclohexyl-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide
SMILESCCOc1ccccc1N(CCCC(=O)N(Cc1cccc(C)c1)[C@@H](CC)C(=O)NC1CCCCC1)S(C)(=O)=O
InChIInChI=1S/C31H45N3O5S/c1-5-27(31(36)32-26-16-8-7-9-17-26)33(23-25-15-12-14-24(3)22-25)30(35)20-13-21-34(40(4,37)38)28-18-10-11-19-29(28)39-6-2/h10-12,14-15,18-19,22,26-27H,5-9,13,16-17,20-21,23H2,1-4H3,(H,32,36)/t27-/m0/s1
InChIKeyKXOBHHPEZUKVIZ-MHZLTWQESA-N
XLogP5.20
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.78
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-N-cyclohexyl-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide with MolForge

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Related Compounds

2-[benzyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide
CID 132625850
(2R)-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 125055516
2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132680451
(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100581550
(2R)-N-cyclopentyl-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
CID 125061578
N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 125084016
(2R)-N-cyclohexyl-2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
CID 100593341
N-cyclopentyl-2-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide
CID 132623934
(2S)-N-cyclohexyl-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
CID 100608059
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132640231
N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 133247465
N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 125054774

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide (CID 100541633) is (2S)-N-cyclohexyl-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide is CCOc1ccccc1N(CCCC(=O)N(Cc1cccc(C)c1)[C@@H](CC)C(=O)NC1CCCCC1)S(C)(=O)=O.
What is the InChIKey of (2S)-N-cyclohexyl-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide?
The InChIKey is KXOBHHPEZUKVIZ-MHZLTWQESA-N. The full InChI is InChI=1S/C31H45N3O5S/c1-5-27(31(36)32-26-16-8-7-9-17-26)33(23-25-15-12-14-24(3)22-25)30(35)20-13-21-34(40(4,37)38)28-18-10-11-19-29(28)39-6-2/h10-12,14-15,18-19,22,26-27H,5-9,13,16-17,20-21,23H2,1-4H3,(H,32,36)/t27-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide?
(2S)-N-cyclohexyl-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide has a molecular weight of 571.78 g/mol, XLogP of 5.20, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 100541633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).