N-butyl-2-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]butanamide

C29H37N3O4S — CID 132732076

IUPACN-butyl-2-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1cccc(C)c1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C29H37N3O4S/c1-5-7-17-30-29(34)27(6-2)32(20-23-12-10-11-22(3)18-23)28(33)21-31(4)37(35,36)26-16-15-24-13-8-9-14-25(24)19-26/h8-16,18-19,27H,5-7,17,20-21H2,1-4H3,(H,30,34)
InChIKeyDAHGXUXKHHRKLD-UHFFFAOYSA-N
MW523.70 g/mol
LogP4.49
Rot. Bonds12

About N-butyl-2-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]butanamide

N-butyl-2-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]butanamide (PubChem CID 132732076) has the molecular formula C29H37N3O4S and a molecular weight of 523.70 g/mol. Its IUPAC name is N-butyl-2-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]butanamide.

Molecular Properties

Compound NameN-butyl-2-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]butanamide
PubChem CID132732076
Molecular FormulaC29H37N3O4S
Molecular Weight523.70 g/mol
Exact Mass523.25
IUPAC NameN-butyl-2-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1cccc(C)c1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C29H37N3O4S/c1-5-7-17-30-29(34)27(6-2)32(20-23-12-10-11-22(3)18-23)28(33)21-31(4)37(35,36)26-16-15-24-13-8-9-14-25(24)19-26/h8-16,18-19,27H,5-7,17,20-21H2,1-4H3,(H,30,34)
InChIKeyDAHGXUXKHHRKLD-UHFFFAOYSA-N
XLogP4.49
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.70
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132630513
2-[benzyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-propylbutanamide
CID 132679337
(2S)-2-[(3-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-propylbutanamide
CID 100610656
(2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide
CID 100628439
(2S)-N-methyl-2-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100681611
(2S)-2-[(4-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-propylbutanamide
CID 100624047
(2R)-2-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100636800
(2R)-2-[benzyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100651451
(2R)-N-[(2S)-butan-2-yl]-2-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100685853
N-butyl-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132945698
2-[benzyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-N-butylbutanamide
CID 132945615
N-ethyl-2-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 132628168

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]butanamide?
The IUPAC name of N-butyl-2-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]butanamide (CID 132732076) is N-butyl-2-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]butanamide.
What is the SMILES notation for N-butyl-2-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]butanamide?
The canonical SMILES for N-butyl-2-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]butanamide is CCCCNC(=O)C(CC)N(Cc1cccc(C)c1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of N-butyl-2-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]butanamide?
The InChIKey is DAHGXUXKHHRKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O4S/c1-5-7-17-30-29(34)27(6-2)32(20-23-12-10-11-22(3)18-23)28(33)21-31(4)37(35,36)26-16-15-24-13-8-9-14-25(24)19-26/h8-16,18-19,27H,5-7,17,20-21H2,1-4H3,(H,30,34).
What are the key properties of N-butyl-2-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]butanamide?
N-butyl-2-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]butanamide has a molecular weight of 523.70 g/mol, XLogP of 4.49, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 132732076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).