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N-butan-2-yl-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide

C30H37N3O4S — CID 133227509

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-butan-2-yl-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C30H37N3O4S/c1-5-24(3)31-30(35)28(20-25-14-8-6-9-15-25)32(21-26-16-12-13-23(2)19-26)29(34)22-33(38(4,36)37)27-17-10-7-11-18-27/h6-19,24,28H,5,20-22H2,1-4H3,(H,31,35)
InChIKeyBKJNRAZNECOKFG-UHFFFAOYSA-N
MW535.71 g/mol
LogP4.32
Rot. Bonds12

About N-butan-2-yl-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide

N-butan-2-yl-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 133227509) has the molecular formula C30H37N3O4S and a molecular weight of 535.71 g/mol. Its IUPAC name is N-butan-2-yl-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
PubChem CID133227509
Molecular FormulaC30H37N3O4S
Molecular Weight535.71 g/mol
Exact Mass535.25
IUPAC NameN-butan-2-yl-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C30H37N3O4S/c1-5-24(3)31-30(35)28(20-25-14-8-6-9-15-25)32(21-26-16-12-13-23(2)19-26)29(34)22-33(38(4,36)37)27-17-10-7-11-18-27/h6-19,24,28H,5,20-22H2,1-4H3,(H,31,35)
InChIKeyBKJNRAZNECOKFG-UHFFFAOYSA-N
XLogP4.32
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.71
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of N-butan-2-yl-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide (CID 133227509) is N-butan-2-yl-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-butan-2-yl-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-butan-2-yl-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O.
What is the InChIKey of N-butan-2-yl-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The InChIKey is BKJNRAZNECOKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O4S/c1-5-24(3)31-30(35)28(20-25-14-8-6-9-15-25)32(21-26-16-12-13-23(2)19-26)29(34)22-33(38(4,36)37)27-17-10-7-11-18-27/h6-19,24,28H,5,20-22H2,1-4H3,(H,31,35).
What are the key properties of N-butan-2-yl-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
N-butan-2-yl-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 535.71 g/mol, XLogP of 4.32, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133227509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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