2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide

C27H39N3O5S — CID 132682601

IUPAC2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O
InChIInChI=1S/C27H39N3O5S/c1-6-18-28-27(32)23(7-2)29(20-22-16-14-21(3)15-17-22)26(31)13-10-19-30(36(5,33)34)24-11-8-9-12-25(24)35-4/h8-9,11-12,14-17,23H,6-7,10,13,18-20H2,1-5H3,(H,28,32)
InChIKeyIVIALKIUWHTJBZ-UHFFFAOYSA-N
MW517.69 g/mol
LogP3.88
Rot. Bonds14

About 2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide

2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide (PubChem CID 132682601) has the molecular formula C27H39N3O5S and a molecular weight of 517.69 g/mol. Its IUPAC name is 2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
PubChem CID132682601
Molecular FormulaC27H39N3O5S
Molecular Weight517.69 g/mol
Exact Mass517.26
IUPAC Name2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O
InChIInChI=1S/C27H39N3O5S/c1-6-18-28-27(32)23(7-2)29(20-22-16-14-21(3)15-17-22)26(31)13-10-19-30(36(5,33)34)24-11-8-9-12-25(24)35-4/h8-9,11-12,14-17,23H,6-7,10,13,18-20H2,1-5H3,(H,28,32)
InChIKeyIVIALKIUWHTJBZ-UHFFFAOYSA-N
XLogP3.88
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
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

(2S)-2-[benzyl-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 100542387
2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132678325
(2S)-2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100560458
2-[benzyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 132682625
2-[benzyl-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-methylbutanamide
CID 132944084
2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132682353
(2R)-N-[(2S)-butan-2-yl]-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 125078375
2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 132683033
(2S)-N-[(2R)-butan-2-yl]-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 125078373
2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132684884
N-butyl-2-[(3,4-dichlorophenyl)methyl-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132747659
2-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132680779

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of 2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide (CID 132682601) is 2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for 2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for 2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)C(CC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O.
What is the InChIKey of 2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is IVIALKIUWHTJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O5S/c1-6-18-28-27(32)23(7-2)29(20-22-16-14-21(3)15-17-22)26(31)13-10-19-30(36(5,33)34)24-11-8-9-12-25(24)35-4/h8-9,11-12,14-17,23H,6-7,10,13,18-20H2,1-5H3,(H,28,32).
What are the key properties of 2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide?
2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 517.69 g/mol, XLogP of 3.88, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 132682601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).