(2S)-2-[(3-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C33H37N3O5S — CID 100550092

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

(2S)-2-[(3-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 100550092) has the molecular formula C33H37N3O5S and a molecular weight of 587.74 g/mol. Its IUPAC name is (2S)-2-[(3-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(3-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• PubChem CID: 100550092
• Molecular Formula: C33H37N3O5S
• Molecular Weight: 587.74 g/mol
• Exact Mass: 587.25
• IUPAC Name: (2S)-2-[(3-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• SMILES: COc1cccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc3ccccc3c2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1
• InChI: InChI=1S/C33H37N3O5S/c1-24(2)34-33(38)31(20-25-11-6-5-7-12-25)36(22-26-13-10-16-29(19-26)41-4)32(37)23-35(3)42(39,40)30-18-17-27-14-8-9-15-28(27)21-30/h5-19,21,24,31H,20,22-23H2,1-4H3,(H,34,38)/t31-/m0/s1
• InChIKey: KPIMDMJVROELON-HKBQPEDESA-N
• XLogP: 4.63
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.74
LogP ≤ 5	4.63
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]-3-phenyl-N-propan-2-ylpropanamide?

The IUPAC name of (2S)-2-[(3-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 100550092) is (2S)-2-[(3-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

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

The canonical SMILES for (2S)-2-[(3-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is COc1cccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc3ccccc3c2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1.

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

The InChIKey is KPIMDMJVROELON-HKBQPEDESA-N. The full InChI is InChI=1S/C33H37N3O5S/c1-24(2)34-33(38)31(20-25-11-6-5-7-12-25)36(22-26-13-10-16-29(19-26)41-4)32(37)23-35(3)42(39,40)30-18-17-27-14-8-9-15-28(27)21-30/h5-19,21,24,31H,20,22-23H2,1-4H3,(H,34,38)/t31-/m0/s1.

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

(2S)-2-[(3-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 587.74 g/mol, XLogP of 4.63, 12 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]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 100550092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).