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

C28H41N3O5S — CID 100556096

IUPAC(2R)-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O
InChIInChI=1S/C28H41N3O5S/c1-6-18-29-28(33)26(7-2)30(21-23-12-9-11-22(4)20-23)27(32)13-10-19-31(37(5,34)35)24-14-16-25(17-15-24)36-8-3/h9,11-12,14-17,20,26H,6-8,10,13,18-19,21H2,1-5H3,(H,29,33)/t26-/m1/s1
InChIKeyPZPYQIXEPDCBTN-AREMUKBSSA-N
MW531.72 g/mol
LogP4.27
Rot. Bonds15

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

(2R)-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide (PubChem CID 100556096) has the molecular formula C28H41N3O5S and a molecular weight of 531.72 g/mol. Its IUPAC name is (2R)-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2R)-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
PubChem CID100556096
Molecular FormulaC28H41N3O5S
Molecular Weight531.72 g/mol
Exact Mass531.28
IUPAC Name(2R)-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O
InChIInChI=1S/C28H41N3O5S/c1-6-18-29-28(33)26(7-2)30(21-23-12-9-11-22(4)20-23)27(32)13-10-19-31(37(5,34)35)24-14-16-25(17-15-24)36-8-3/h9,11-12,14-17,20,26H,6-8,10,13,18-19,21H2,1-5H3,(H,29,33)/t26-/m1/s1
InChIKeyPZPYQIXEPDCBTN-AREMUKBSSA-N
XLogP4.27
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.72
LogP ≤ 54.27
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-(2-methylpropyl)butanamide
CID 125073229
(2R)-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
CID 125067042
4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 132682654
2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132682372
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-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 125074852
N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 132734038
N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 133227703
N-ethyl-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide
CID 132678031
2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132737719
2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132680768
2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132682371

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of (2R)-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide (CID 100556096) is (2R)-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2R)-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for (2R)-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(OCC)cc1)S(C)(=O)=O.
What is the InChIKey of (2R)-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is PZPYQIXEPDCBTN-AREMUKBSSA-N. The full InChI is InChI=1S/C28H41N3O5S/c1-6-18-29-28(33)26(7-2)30(21-23-12-9-11-22(4)20-23)27(32)13-10-19-31(37(5,34)35)24-14-16-25(17-15-24)36-8-3/h9,11-12,14-17,20,26H,6-8,10,13,18-19,21H2,1-5H3,(H,29,33)/t26-/m1/s1.
What are the key properties of (2R)-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide?
(2R)-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 531.72 g/mol, XLogP of 4.27, 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-propylbutanamide is sourced from PubChem (CID 100556096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).