N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide

C28H41N3O5S — CID 132734031

IUPACN-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
SMILESCCOc1ccccc1N(CCCC(=O)N(Cc1ccc(C)cc1)C(C)C(=O)NC(C)CC)S(C)(=O)=O
InChIInChI=1S/C28H41N3O5S/c1-7-22(4)29-28(33)23(5)30(20-24-17-15-21(3)16-18-24)27(32)14-11-19-31(37(6,34)35)25-12-9-10-13-26(25)36-8-2/h9-10,12-13,15-18,22-23H,7-8,11,14,19-20H2,1-6H3,(H,29,33)
InChIKeyDXKDYKPTSPNDAJ-UHFFFAOYSA-N
MW531.72 g/mol
LogP4.27
Rot. Bonds14

About N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide

N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide (PubChem CID 132734031) has the molecular formula C28H41N3O5S and a molecular weight of 531.72 g/mol. Its IUPAC name is N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide.

Molecular Properties

Compound NameN-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
PubChem CID132734031
Molecular FormulaC28H41N3O5S
Molecular Weight531.72 g/mol
Exact Mass531.28
IUPAC NameN-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
SMILESCCOc1ccccc1N(CCCC(=O)N(Cc1ccc(C)cc1)C(C)C(=O)NC(C)CC)S(C)(=O)=O
InChIInChI=1S/C28H41N3O5S/c1-7-22(4)29-28(33)23(5)30(20-24-17-15-21(3)16-18-24)27(32)14-11-19-31(37(6,34)35)25-12-9-10-13-26(25)36-8-2/h9-10,12-13,15-18,22-23H,7-8,11,14,19-20H2,1-6H3,(H,29,33)
InChIKeyDXKDYKPTSPNDAJ-UHFFFAOYSA-N
XLogP4.27
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
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

(2S)-N-[(2R)-butan-2-yl]-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 125078373
(2R)-N-[(2S)-butan-2-yl]-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 125078375
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 125106476
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 125104949
2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132684884
N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 125054774
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 125081201
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide
CID 125105549
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
CID 125110087
4-(2-ethoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100720178
N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 125097420
(2S)-2-[benzyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100651820

Frequently Asked Questions

What is the IUPAC name of N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide?
The IUPAC name of N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide (CID 132734031) is N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide.
What is the SMILES notation for N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide?
The canonical SMILES for N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide is CCOc1ccccc1N(CCCC(=O)N(Cc1ccc(C)cc1)C(C)C(=O)NC(C)CC)S(C)(=O)=O.
What is the InChIKey of N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide?
The InChIKey is DXKDYKPTSPNDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O5S/c1-7-22(4)29-28(33)23(5)30(20-24-17-15-21(3)16-18-24)27(32)14-11-19-31(37(6,34)35)25-12-9-10-13-26(25)36-8-2/h9-10,12-13,15-18,22-23H,7-8,11,14,19-20H2,1-6H3,(H,29,33).
What are the key properties of N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide?
N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide has a molecular weight of 531.72 g/mol, XLogP of 4.27, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide is sourced from PubChem (CID 132734031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).