(2S)-2-[(3-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-propylpropanamide

C27H33N3O5S — CID 100522073

About (2S)-2-[(3-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-propylpropanamide

(2S)-2-[(3-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-propylpropanamide (PubChem CID 100522073) has the molecular formula C27H33N3O5S and a molecular weight of 511.64 g/mol. Its IUPAC name is (2S)-2-[(3-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-propylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(3-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-propylpropanamide
• PubChem CID: 100522073
• Molecular Formula: C27H33N3O5S
• Molecular Weight: 511.64 g/mol
• Exact Mass: 511.21
• IUPAC Name: (2S)-2-[(3-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-propylpropanamide
• SMILES: CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1
• InChI: InChI=1S/C27H33N3O5S/c1-5-15-28-27(32)20(2)30(18-21-9-8-12-24(16-21)35-4)26(31)19-29(3)36(33,34)25-14-13-22-10-6-7-11-23(22)17-25/h6-14,16-17,20H,5,15,18-19H2,1-4H3,(H,28,32)/t20-/m0/s1
• InChIKey: SCHQYZORRPLUFA-FQEVSTJZSA-N
• XLogP: 3.41
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.64
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-propylpropanamide?

The IUPAC name of (2S)-2-[(3-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-propylpropanamide (CID 100522073) is (2S)-2-[(3-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-propylpropanamide.

What is the SMILES notation for (2S)-2-[(3-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-propylpropanamide?

The canonical SMILES for (2S)-2-[(3-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-propylpropanamide is CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1.

What is the InChIKey of (2S)-2-[(3-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-propylpropanamide?

The InChIKey is SCHQYZORRPLUFA-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H33N3O5S/c1-5-15-28-27(32)20(2)30(18-21-9-8-12-24(16-21)35-4)26(31)19-29(3)36(33,34)25-14-13-22-10-6-7-11-23(22)17-25/h6-14,16-17,20H,5,15,18-19H2,1-4H3,(H,28,32)/t20-/m0/s1.

What are the key properties of (2S)-2-[(3-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-propylpropanamide?

(2S)-2-[(3-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-propylpropanamide has a molecular weight of 511.64 g/mol, XLogP of 3.41, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-propylpropanamide is sourced from PubChem (CID 100522073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).