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

C29H43N3O5S — CID 125073229

IUPAC(2R)-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCOc1ccc(N(CCCC(=O)N(Cc2cccc(C)c2)[C@H](CC)C(=O)NCC(C)C)S(C)(=O)=O)cc1
InChIInChI=1S/C29H43N3O5S/c1-7-27(29(34)30-20-22(3)4)31(21-24-12-9-11-23(5)19-24)28(33)13-10-18-32(38(6,35)36)25-14-16-26(17-15-25)37-8-2/h9,11-12,14-17,19,22,27H,7-8,10,13,18,20-21H2,1-6H3,(H,30,34)/t27-/m1/s1
InChIKeyMSFXUNJZNKJLMS-HHHXNRCGSA-N
MW545.75 g/mol
LogP4.52
Rot. Bonds15

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

(2R)-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide (PubChem CID 125073229) has the molecular formula C29H43N3O5S and a molecular weight of 545.75 g/mol. Its IUPAC name is (2R)-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name(2R)-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
PubChem CID125073229
Molecular FormulaC29H43N3O5S
Molecular Weight545.75 g/mol
Exact Mass545.29
IUPAC Name(2R)-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCOc1ccc(N(CCCC(=O)N(Cc2cccc(C)c2)[C@H](CC)C(=O)NCC(C)C)S(C)(=O)=O)cc1
InChIInChI=1S/C29H43N3O5S/c1-7-27(29(34)30-20-22(3)4)31(21-24-12-9-11-23(5)19-24)28(33)13-10-18-32(38(6,35)36)25-14-16-26(17-15-25)37-8-2/h9,11-12,14-17,19,22,27H,7-8,10,13,18,20-21H2,1-6H3,(H,30,34)/t27-/m1/s1
InChIKeyMSFXUNJZNKJLMS-HHHXNRCGSA-N
XLogP4.52
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.75
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100556096
4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125080426
(2R)-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
CID 125067042
(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-methylphenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 132682654
(2R)-2-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 100501923
N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 132734038
4-(4-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 132730352
N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 133227703
N-benzyl-4-(4-ethoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 132730452
4-(4-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 125089763
2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132682372

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The IUPAC name of (2R)-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide (CID 125073229) is (2R)-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for (2R)-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The canonical SMILES for (2R)-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide is CCOc1ccc(N(CCCC(=O)N(Cc2cccc(C)c2)[C@H](CC)C(=O)NCC(C)C)S(C)(=O)=O)cc1.
What is the InChIKey of (2R)-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The InChIKey is MSFXUNJZNKJLMS-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H43N3O5S/c1-7-27(29(34)30-20-22(3)4)31(21-24-12-9-11-23(5)19-24)28(33)13-10-18-32(38(6,35)36)25-14-16-26(17-15-25)37-8-2/h9,11-12,14-17,19,22,27H,7-8,10,13,18,20-21H2,1-6H3,(H,30,34)/t27-/m1/s1.
What are the key properties of (2R)-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
(2R)-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide has a molecular weight of 545.75 g/mol, XLogP of 4.52, 15 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-(2-methylpropyl)butanamide is sourced from PubChem (CID 125073229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).