2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide

C28H41N3O6S — CID 132737719

IUPAC2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
SMILESCCOc1ccc(N(CCCC(=O)N(Cc2cccc(OC)c2)C(CC)C(=O)NC(C)C)S(C)(=O)=O)cc1
InChIInChI=1S/C28H41N3O6S/c1-7-26(28(33)29-21(3)4)30(20-22-11-9-12-25(19-22)36-5)27(32)13-10-18-31(38(6,34)35)23-14-16-24(17-15-23)37-8-2/h9,11-12,14-17,19,21,26H,7-8,10,13,18,20H2,1-6H3,(H,29,33)
InChIKeyRXHOKOBMTZHFGV-UHFFFAOYSA-N
MW547.72 g/mol
LogP3.97
Rot. Bonds15

About 2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide

2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide (PubChem CID 132737719) has the molecular formula C28H41N3O6S and a molecular weight of 547.72 g/mol. Its IUPAC name is 2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
PubChem CID132737719
Molecular FormulaC28H41N3O6S
Molecular Weight547.72 g/mol
Exact Mass547.27
IUPAC Name2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
SMILESCCOc1ccc(N(CCCC(=O)N(Cc2cccc(OC)c2)C(CC)C(=O)NC(C)C)S(C)(=O)=O)cc1
InChIInChI=1S/C28H41N3O6S/c1-7-26(28(33)29-21(3)4)30(20-22-11-9-12-25(19-22)36-5)27(32)13-10-18-31(38(6,34)35)23-14-16-24(17-15-23)37-8-2/h9,11-12,14-17,19,21,26H,7-8,10,13,18,20H2,1-6H3,(H,29,33)
InChIKeyRXHOKOBMTZHFGV-UHFFFAOYSA-N
XLogP3.97
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.72
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 125074852
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 100608001
2-[(3-methoxyphenyl)methyl-[4-(3-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide
CID 132730319
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 125112835
(2S)-2-[benzyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide
CID 100733319
(2R)-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 125045359
(2R)-2-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 100501923
2-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132734443
N-butan-2-yl-2-[(3-methoxyphenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132733982
N-butan-2-yl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132737385
N-butan-2-yl-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132739029
N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 125051353

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide?
The IUPAC name of 2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide (CID 132737719) is 2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide.
What is the SMILES notation for 2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide?
The canonical SMILES for 2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide is CCOc1ccc(N(CCCC(=O)N(Cc2cccc(OC)c2)C(CC)C(=O)NC(C)C)S(C)(=O)=O)cc1.
What is the InChIKey of 2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide?
The InChIKey is RXHOKOBMTZHFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O6S/c1-7-26(28(33)29-21(3)4)30(20-22-11-9-12-25(19-22)36-5)27(32)13-10-18-31(38(6,34)35)23-14-16-24(17-15-23)37-8-2/h9,11-12,14-17,19,21,26H,7-8,10,13,18,20H2,1-6H3,(H,29,33).
What are the key properties of 2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide?
2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 547.72 g/mol, XLogP of 3.97, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 132737719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).