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

C27H39N3O6S — CID 132734443

IUPAC2-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O
InChIInChI=1S/C27H39N3O6S/c1-7-25(27(32)28-20(2)3)29(19-21-10-14-23(35-4)15-11-21)26(31)9-8-18-30(37(6,33)34)22-12-16-24(36-5)17-13-22/h10-17,20,25H,7-9,18-19H2,1-6H3,(H,28,32)
InChIKeySBWOFQROARXRJB-UHFFFAOYSA-N
MW533.69 g/mol
LogP3.58
Rot. Bonds14

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

2-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide (PubChem CID 132734443) has the molecular formula C27H39N3O6S and a molecular weight of 533.69 g/mol. Its IUPAC name is 2-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name2-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
PubChem CID132734443
Molecular FormulaC27H39N3O6S
Molecular Weight533.69 g/mol
Exact Mass533.26
IUPAC Name2-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O
InChIInChI=1S/C27H39N3O6S/c1-7-25(27(32)28-20(2)3)29(19-21-10-14-23(35-4)15-11-21)26(31)9-8-18-30(37(6,33)34)22-12-16-24(36-5)17-13-22/h10-17,20,25H,7-9,18-19H2,1-6H3,(H,28,32)
InChIKeySBWOFQROARXRJB-UHFFFAOYSA-N
XLogP3.58
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.69
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132733923
(2S)-2-[benzyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide
CID 100733319
(2S)-N-[(2S)-butan-2-yl]-2-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 125091898
N-butan-2-yl-2-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 132733977
4-(4-ethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100720230
4-(4-fluoro-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 125046741
4-(4-methoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 132680522
2-[(4-methoxyphenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide
CID 132730327
(2S)-N-cyclohexyl-2-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 100600368
2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132737719
N-ethyl-2-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 132680548
(2S)-2-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100621592

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide?
The IUPAC name of 2-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide (CID 132734443) is 2-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide.
What is the SMILES notation for 2-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide?
The canonical SMILES for 2-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide is CCC(C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O.
What is the InChIKey of 2-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide?
The InChIKey is SBWOFQROARXRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O6S/c1-7-25(27(32)28-20(2)3)29(19-21-10-14-23(35-4)15-11-21)26(31)9-8-18-30(37(6,33)34)22-12-16-24(36-5)17-13-22/h10-17,20,25H,7-9,18-19H2,1-6H3,(H,28,32).
What are the key properties of 2-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide?
2-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 533.69 g/mol, XLogP of 3.58, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 132734443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).