(2S)-2-[[2-(4-cyano-N-(2-naphthalen-2-ylacetyl)anilino)acetyl]amino]-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-methylpropanamide

C38H32F2N4O4 — CID 163362204

About (2S)-2-[[2-(4-cyano-N-(2-naphthalen-2-ylacetyl)anilino)acetyl]amino]-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-methylpropanamide

(2S)-2-[[2-(4-cyano-N-(2-naphthalen-2-ylacetyl)anilino)acetyl]amino]-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-methylpropanamide (PubChem CID 163362204) has the molecular formula C38H32F2N4O4 and a molecular weight of 646.69 g/mol. Its IUPAC name is (2S)-2-[[2-(4-cyano-N-(2-naphthalen-2-ylacetyl)anilino)acetyl]amino]-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-methylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-(4-cyano-N-(2-naphthalen-2-ylacetyl)anilino)acetyl]amino]-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-methylpropanamide
• PubChem CID: 163362204
• Molecular Formula: C38H32F2N4O4
• Molecular Weight: 646.69 g/mol
• Exact Mass: 646.24
• IUPAC Name: (2S)-2-[[2-(4-cyano-N-(2-naphthalen-2-ylacetyl)anilino)acetyl]amino]-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-methylpropanamide
• SMILES: COc1ccc(N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)CN(C(=O)Cc2ccc3ccccc3c2)c2ccc(C#N)cc2)cc1
• InChI: InChI=1S/C38H32F2N4O4/c1-43(32-13-15-34(48-2)16-14-32)38(47)35(20-27-18-30(39)22-31(40)19-27)42-36(45)24-44(33-11-8-25(23-41)9-12-33)37(46)21-26-7-10-28-5-3-4-6-29(28)17-26/h3-19,22,35H,20-21,24H2,1-2H3,(H,42,45)/t35-/m0/s1
• InChIKey: PNWVTLMLMIXLCP-DHUJRADRSA-N
• XLogP: 5.96
• TPSA: 102.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.69
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-cyano-N-(2-naphthalen-2-ylacetyl)anilino)acetyl]amino]-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-methylpropanamide?

The IUPAC name of (2S)-2-[[2-(4-cyano-N-(2-naphthalen-2-ylacetyl)anilino)acetyl]amino]-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-methylpropanamide (CID 163362204) is (2S)-2-[[2-(4-cyano-N-(2-naphthalen-2-ylacetyl)anilino)acetyl]amino]-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-methylpropanamide.

What is the SMILES notation for (2S)-2-[[2-(4-cyano-N-(2-naphthalen-2-ylacetyl)anilino)acetyl]amino]-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-methylpropanamide?

The canonical SMILES for (2S)-2-[[2-(4-cyano-N-(2-naphthalen-2-ylacetyl)anilino)acetyl]amino]-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-methylpropanamide is COc1ccc(N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)CN(C(=O)Cc2ccc3ccccc3c2)c2ccc(C#N)cc2)cc1.

What is the InChIKey of (2S)-2-[[2-(4-cyano-N-(2-naphthalen-2-ylacetyl)anilino)acetyl]amino]-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-methylpropanamide?

The InChIKey is PNWVTLMLMIXLCP-DHUJRADRSA-N. The full InChI is InChI=1S/C38H32F2N4O4/c1-43(32-13-15-34(48-2)16-14-32)38(47)35(20-27-18-30(39)22-31(40)19-27)42-36(45)24-44(33-11-8-25(23-41)9-12-33)37(46)21-26-7-10-28-5-3-4-6-29(28)17-26/h3-19,22,35H,20-21,24H2,1-2H3,(H,42,45)/t35-/m0/s1.

What are the key properties of (2S)-2-[[2-(4-cyano-N-(2-naphthalen-2-ylacetyl)anilino)acetyl]amino]-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-methylpropanamide?

(2S)-2-[[2-(4-cyano-N-(2-naphthalen-2-ylacetyl)anilino)acetyl]amino]-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-methylpropanamide has a molecular weight of 646.69 g/mol, XLogP of 5.96, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(4-cyano-N-(2-naphthalen-2-ylacetyl)anilino)acetyl]amino]-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-methylpropanamide is sourced from PubChem (CID 163362204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).