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

C28H41N3O4S — CID 132729607

IUPAC2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCC(C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O
InChIInChI=1S/C28H41N3O4S/c1-7-26(28(33)29-19-21(2)3)30(20-24-14-9-8-13-23(24)5)27(32)16-11-17-31(36(6,34)35)25-15-10-12-22(4)18-25/h8-10,12-15,18,21,26H,7,11,16-17,19-20H2,1-6H3,(H,29,33)
InChIKeyJDJFARFRKWWADN-UHFFFAOYSA-N
MW515.72 g/mol
LogP4.43
Rot. Bonds13

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

2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide (PubChem CID 132729607) has the molecular formula C28H41N3O4S and a molecular weight of 515.72 g/mol. Its IUPAC name is 2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
PubChem CID132729607
Molecular FormulaC28H41N3O4S
Molecular Weight515.72 g/mol
Exact Mass515.28
IUPAC Name2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCC(C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O
InChIInChI=1S/C28H41N3O4S/c1-7-26(28(33)29-19-21(2)3)30(20-24-14-9-8-13-23(24)5)27(32)16-11-17-31(36(6,34)35)25-15-10-12-22(4)18-25/h8-10,12-15,18,21,26H,7,11,16-17,19-20H2,1-6H3,(H,29,33)
InChIKeyJDJFARFRKWWADN-UHFFFAOYSA-N
XLogP4.43
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.72
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100548909
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 132729657
2-[(2-chlorophenyl)methyl-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide
CID 132738423
4-(3-methoxy-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125073901
(2R)-N-[(2S)-butan-2-yl]-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide
CID 100664536
N-[(2-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 125071833
N-ethyl-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide
CID 132678031
2-[4-(4-methyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132680102
(2R)-2-[(2-methylphenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]-N-propylbutanamide
CID 100549277
2-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132677931
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 125085409
2-[[2-(3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132943632

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The IUPAC name of 2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide (CID 132729607) is 2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for 2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The canonical SMILES for 2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide is CCC(C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O.
What is the InChIKey of 2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The InChIKey is JDJFARFRKWWADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O4S/c1-7-26(28(33)29-19-21(2)3)30(20-24-14-9-8-13-23(24)5)27(32)16-11-17-31(36(6,34)35)25-15-10-12-22(4)18-25/h8-10,12-15,18,21,26H,7,11,16-17,19-20H2,1-6H3,(H,29,33).
What are the key properties of 2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide has a molecular weight of 515.72 g/mol, XLogP of 4.43, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 132729607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).