N-butan-2-yl-2-[(4-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]propanamide

C28H35N3O5S — CID 132732568

About N-butan-2-yl-2-[(4-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]propanamide

N-butan-2-yl-2-[(4-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]propanamide (PubChem CID 132732568) has the molecular formula C28H35N3O5S and a molecular weight of 525.67 g/mol. Its IUPAC name is N-butan-2-yl-2-[(4-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]propanamide.

Molecular Properties

• Compound Name: N-butan-2-yl-2-[(4-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]propanamide
• PubChem CID: 132732568
• Molecular Formula: C28H35N3O5S
• Molecular Weight: 525.67 g/mol
• Exact Mass: 525.23
• IUPAC Name: N-butan-2-yl-2-[(4-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]propanamide
• SMILES: CCC(C)NC(=O)C(C)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1
• InChI: InChI=1S/C28H35N3O5S/c1-6-20(2)29-28(33)21(3)31(18-22-11-14-25(36-5)15-12-22)27(32)19-30(4)37(34,35)26-16-13-23-9-7-8-10-24(23)17-26/h7-17,20-21H,6,18-19H2,1-5H3,(H,29,33)
• InChIKey: QXUIQNYGYREGRN-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.67
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[(4-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]propanamide?

The IUPAC name of N-butan-2-yl-2-[(4-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]propanamide (CID 132732568) is N-butan-2-yl-2-[(4-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]propanamide.

What is the SMILES notation for N-butan-2-yl-2-[(4-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]propanamide?

The canonical SMILES for N-butan-2-yl-2-[(4-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]propanamide is CCC(C)NC(=O)C(C)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1.

What is the InChIKey of N-butan-2-yl-2-[(4-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]propanamide?

The InChIKey is QXUIQNYGYREGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O5S/c1-6-20(2)29-28(33)21(3)31(18-22-11-14-25(36-5)15-12-22)27(32)19-30(4)37(34,35)26-16-13-23-9-7-8-10-24(23)17-26/h7-17,20-21H,6,18-19H2,1-5H3,(H,29,33).

What are the key properties of N-butan-2-yl-2-[(4-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]propanamide?

N-butan-2-yl-2-[(4-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]propanamide has a molecular weight of 525.67 g/mol, XLogP of 3.80, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-2-[(4-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]propanamide is sourced from PubChem (CID 132732568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).