[(2R)-1-cyano-2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propyl] acetate

C32H34N4O5 — CID 72695739

About [(2R)-1-cyano-2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propyl] acetate

[(2R)-1-cyano-2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propyl] acetate (PubChem CID 72695739) has the molecular formula C32H34N4O5 and a molecular weight of 554.65 g/mol. Its IUPAC name is [(2R)-1-cyano-2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propyl] acetate.

Molecular Properties

• Compound Name: [(2R)-1-cyano-2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propyl] acetate
• PubChem CID: 72695739
• Molecular Formula: C32H34N4O5
• Molecular Weight: 554.65 g/mol
• Exact Mass: 554.25
• IUPAC Name: [(2R)-1-cyano-2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propyl] acetate
• SMILES: CC(=O)OC(C#N)[C@@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccc2ccccc2c1
• InChI: InChI=1S/C32H34N4O5/c1-21(37)41-29(20-33)27(19-26-12-7-15-34-31(26)39)36-32(40)28(17-22-8-3-2-4-9-22)35-30(38)18-23-13-14-24-10-5-6-11-25(24)16-23/h2-6,8-11,13-14,16,26-29H,7,12,15,17-19H2,1H3,(H,34,39)(H,35,38)(H,36,40)/t26-,27+,28-,29?/m0/s1
• InChIKey: MMORLWDBNJNMDE-ALPTWIEUSA-N
• XLogP: 2.97
• TPSA: 137.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.65
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-cyano-2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propyl] acetate?

The IUPAC name of [(2R)-1-cyano-2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propyl] acetate (CID 72695739) is [(2R)-1-cyano-2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propyl] acetate.

What is the SMILES notation for [(2R)-1-cyano-2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propyl] acetate?

The canonical SMILES for [(2R)-1-cyano-2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propyl] acetate is CC(=O)OC(C#N)[C@@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccc2ccccc2c1.

What is the InChIKey of [(2R)-1-cyano-2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propyl] acetate?

The InChIKey is MMORLWDBNJNMDE-ALPTWIEUSA-N. The full InChI is InChI=1S/C32H34N4O5/c1-21(37)41-29(20-33)27(19-26-12-7-15-34-31(26)39)36-32(40)28(17-22-8-3-2-4-9-22)35-30(38)18-23-13-14-24-10-5-6-11-25(24)16-23/h2-6,8-11,13-14,16,26-29H,7,12,15,17-19H2,1H3,(H,34,39)(H,35,38)(H,36,40)/t26-,27+,28-,29?/m0/s1.

What are the key properties of [(2R)-1-cyano-2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propyl] acetate?

[(2R)-1-cyano-2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propyl] acetate has a molecular weight of 554.65 g/mol, XLogP of 2.97, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-cyano-2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propyl] acetate is sourced from PubChem (CID 72695739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).