ethyl 1-[2-[[(2S)-2-amino-3-(4-cyanophenyl)propanoyl]amino]-2-naphthalen-2-ylsulfonylacetyl]piperidine-4-carboxylate

C30H32N4O6S — CID 67912698

About ethyl 1-[2-[[(2S)-2-amino-3-(4-cyanophenyl)propanoyl]amino]-2-naphthalen-2-ylsulfonylacetyl]piperidine-4-carboxylate

ethyl 1-[2-[[(2S)-2-amino-3-(4-cyanophenyl)propanoyl]amino]-2-naphthalen-2-ylsulfonylacetyl]piperidine-4-carboxylate (PubChem CID 67912698) has the molecular formula C30H32N4O6S and a molecular weight of 576.68 g/mol. Its IUPAC name is ethyl 1-[2-[[(2S)-2-amino-3-(4-cyanophenyl)propanoyl]amino]-2-naphthalen-2-ylsulfonylacetyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[2-[[(2S)-2-amino-3-(4-cyanophenyl)propanoyl]amino]-2-naphthalen-2-ylsulfonylacetyl]piperidine-4-carboxylate
• PubChem CID: 67912698
• Molecular Formula: C30H32N4O6S
• Molecular Weight: 576.68 g/mol
• Exact Mass: 576.20
• IUPAC Name: ethyl 1-[2-[[(2S)-2-amino-3-(4-cyanophenyl)propanoyl]amino]-2-naphthalen-2-ylsulfonylacetyl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(C(=O)C(NC(=O)[C@@H](N)Cc2ccc(C#N)cc2)S(=O)(=O)c2ccc3ccccc3c2)CC1
• InChI: InChI=1S/C30H32N4O6S/c1-2-40-30(37)23-13-15-34(16-14-23)29(36)28(33-27(35)26(32)17-20-7-9-21(19-31)10-8-20)41(38,39)25-12-11-22-5-3-4-6-24(22)18-25/h3-12,18,23,26,28H,2,13-17,32H2,1H3,(H,33,35)/t26-,28?/m0/s1
• InChIKey: JXOHLRCJFVJGNH-QODXOHEASA-N
• XLogP: 2.30
• TPSA: 159.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.68
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[(2S)-2-amino-3-(4-cyanophenyl)propanoyl]amino]-2-naphthalen-2-ylsulfonylacetyl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[2-[[(2S)-2-amino-3-(4-cyanophenyl)propanoyl]amino]-2-naphthalen-2-ylsulfonylacetyl]piperidine-4-carboxylate (CID 67912698) is ethyl 1-[2-[[(2S)-2-amino-3-(4-cyanophenyl)propanoyl]amino]-2-naphthalen-2-ylsulfonylacetyl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[2-[[(2S)-2-amino-3-(4-cyanophenyl)propanoyl]amino]-2-naphthalen-2-ylsulfonylacetyl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[2-[[(2S)-2-amino-3-(4-cyanophenyl)propanoyl]amino]-2-naphthalen-2-ylsulfonylacetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C(NC(=O)[C@@H](N)Cc2ccc(C#N)cc2)S(=O)(=O)c2ccc3ccccc3c2)CC1.

What is the InChIKey of ethyl 1-[2-[[(2S)-2-amino-3-(4-cyanophenyl)propanoyl]amino]-2-naphthalen-2-ylsulfonylacetyl]piperidine-4-carboxylate?

The InChIKey is JXOHLRCJFVJGNH-QODXOHEASA-N. The full InChI is InChI=1S/C30H32N4O6S/c1-2-40-30(37)23-13-15-34(16-14-23)29(36)28(33-27(35)26(32)17-20-7-9-21(19-31)10-8-20)41(38,39)25-12-11-22-5-3-4-6-24(22)18-25/h3-12,18,23,26,28H,2,13-17,32H2,1H3,(H,33,35)/t26-,28?/m0/s1.

What are the key properties of ethyl 1-[2-[[(2S)-2-amino-3-(4-cyanophenyl)propanoyl]amino]-2-naphthalen-2-ylsulfonylacetyl]piperidine-4-carboxylate?

ethyl 1-[2-[[(2S)-2-amino-3-(4-cyanophenyl)propanoyl]amino]-2-naphthalen-2-ylsulfonylacetyl]piperidine-4-carboxylate has a molecular weight of 576.68 g/mol, XLogP of 2.30, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-[[(2S)-2-amino-3-(4-cyanophenyl)propanoyl]amino]-2-naphthalen-2-ylsulfonylacetyl]piperidine-4-carboxylate is sourced from PubChem (CID 67912698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).