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

C27H39N3O5S — CID 132730327

IUPAC2-[(4-methoxyphenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O
InChIInChI=1S/C27H39N3O5S/c1-7-24(27(32)28-20(2)3)29(19-22-14-16-23(35-5)17-15-22)26(31)13-10-18-30(36(6,33)34)25-12-9-8-11-21(25)4/h8-9,11-12,14-17,20,24H,7,10,13,18-19H2,1-6H3,(H,28,32)
InChIKeyCEPOHEYVWGAGMF-UHFFFAOYSA-N
MW517.69 g/mol
LogP3.88
Rot. Bonds13

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

2-[(4-methoxyphenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide (PubChem CID 132730327) has the molecular formula C27H39N3O5S and a molecular weight of 517.69 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide
PubChem CID132730327
Molecular FormulaC27H39N3O5S
Molecular Weight517.69 g/mol
Exact Mass517.26
IUPAC Name2-[(4-methoxyphenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O
InChIInChI=1S/C27H39N3O5S/c1-7-24(27(32)28-20(2)3)29(19-22-14-16-23(35-5)17-15-22)26(31)13-10-18-30(36(6,33)34)25-12-9-8-11-21(25)4/h8-9,11-12,14-17,20,24H,7,10,13,18-19H2,1-6H3,(H,28,32)
InChIKeyCEPOHEYVWGAGMF-UHFFFAOYSA-N
XLogP3.88
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.69
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132739008
2-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132734443
(2S)-2-[benzyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide
CID 100733319
(2S)-N-[(2S)-butan-2-yl]-2-[4-(2-methyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 125068185
2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132733923
N-benzyl-4-(2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 125065190
2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132684884
N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 125061295
2-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132682870
(2S)-N-[(2S)-butan-2-yl]-2-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 125091898
4-(2-ethoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100720178
(2S)-2-[(3-methoxyphenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide
CID 100501828

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide?
The IUPAC name of 2-[(4-methoxyphenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide (CID 132730327) is 2-[(4-methoxyphenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide is CCC(C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide?
The InChIKey is CEPOHEYVWGAGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O5S/c1-7-24(27(32)28-20(2)3)29(19-22-14-16-23(35-5)17-15-22)26(31)13-10-18-30(36(6,33)34)25-12-9-8-11-21(25)4/h8-9,11-12,14-17,20,24H,7,10,13,18-19H2,1-6H3,(H,28,32).
What are the key properties of 2-[(4-methoxyphenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide?
2-[(4-methoxyphenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 517.69 g/mol, XLogP of 3.88, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 132730327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).