(2R)-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide

C26H37N3O5S — CID 125067042

IUPAC(2R)-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
SMILESCCOc1ccc(N(CCCC(=O)N(Cc2cccc(C)c2)[C@H](CC)C(=O)NC)S(C)(=O)=O)cc1
InChIInChI=1S/C26H37N3O5S/c1-6-24(26(31)27-4)28(19-21-11-8-10-20(3)18-21)25(30)12-9-17-29(35(5,32)33)22-13-15-23(16-14-22)34-7-2/h8,10-11,13-16,18,24H,6-7,9,12,17,19H2,1-5H3,(H,27,31)/t24-/m1/s1
InChIKeyWLYFKFHEOSJTIO-XMMPIXPASA-N
MW503.67 g/mol
LogP3.49
Rot. Bonds13

About (2R)-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide

(2R)-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide (PubChem CID 125067042) has the molecular formula C26H37N3O5S and a molecular weight of 503.67 g/mol. Its IUPAC name is (2R)-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide.

Molecular Properties

Compound Name(2R)-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
PubChem CID125067042
Molecular FormulaC26H37N3O5S
Molecular Weight503.67 g/mol
Exact Mass503.25
IUPAC Name(2R)-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
SMILESCCOc1ccc(N(CCCC(=O)N(Cc2cccc(C)c2)[C@H](CC)C(=O)NC)S(C)(=O)=O)cc1
InChIInChI=1S/C26H37N3O5S/c1-6-24(26(31)27-4)28(19-21-11-8-10-20(3)18-21)25(30)12-9-17-29(35(5,32)33)22-13-15-23(16-14-22)34-7-2/h8,10-11,13-16,18,24H,6-7,9,12,17,19H2,1-5H3,(H,27,31)/t24-/m1/s1
InChIKeyWLYFKFHEOSJTIO-XMMPIXPASA-N
XLogP3.49
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.67
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100556096
(2R)-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 125073229
2-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132678372
2-[(3-methoxyphenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-methylbutanamide
CID 132678384
2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132680451
4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125080426
N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 132734038
4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 132682654
N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 133227703
2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132683685
(2R)-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 125074852
4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 125050722

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide?
The IUPAC name of (2R)-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide (CID 125067042) is (2R)-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide.
What is the SMILES notation for (2R)-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide?
The canonical SMILES for (2R)-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide is CCOc1ccc(N(CCCC(=O)N(Cc2cccc(C)c2)[C@H](CC)C(=O)NC)S(C)(=O)=O)cc1.
What is the InChIKey of (2R)-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide?
The InChIKey is WLYFKFHEOSJTIO-XMMPIXPASA-N. The full InChI is InChI=1S/C26H37N3O5S/c1-6-24(26(31)27-4)28(19-21-11-8-10-20(3)18-21)25(30)12-9-17-29(35(5,32)33)22-13-15-23(16-14-22)34-7-2/h8,10-11,13-16,18,24H,6-7,9,12,17,19H2,1-5H3,(H,27,31)/t24-/m1/s1.
What are the key properties of (2R)-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide?
(2R)-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide has a molecular weight of 503.67 g/mol, XLogP of 3.49, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide is sourced from PubChem (CID 125067042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).