copper bis((2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoate)

C36H44CuN10O8 — CID 67330986

About copper bis((2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoate)

copper bis((2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoate) (PubChem CID 67330986) has the molecular formula C36H44CuN10O8 and a molecular weight of 808.36 g/mol. Its IUPAC name is copper bis((2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoate).

Molecular Properties

• Compound Name: copper bis((2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoate)
• PubChem CID: 67330986
• Molecular Formula: C36H44CuN10O8
• Molecular Weight: 808.36 g/mol
• Exact Mass: 807.26
• IUPAC Name: copper bis((2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoate)
• SMILES: C[C@H](N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-].C[C@H](N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-].[Cu+2]
• InChI: InChI=1S/2C18H23N5O4.Cu/c2*1-11(19)16(24)22-14(8-13-9-20-10-21-13)17(25)23-15(18(26)27)7-12-5-3-2-4-6-12;/h2*2-6,9-11,14-15H,7-8,19H2,1H3,(H,20,21)(H,22,24)(H,23,25)(H,26,27);/q;;+2/p-2/t2*11-,14-,15-;/m00./s1
• InChIKey: HVRDUXVQSGVAQD-OPNNMZCPSA-L
• XLogP: -3.48
• TPSA: 306.06 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	808.36
LogP ≤ 5	-3.48
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of copper bis((2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoate)?

The IUPAC name of copper bis((2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoate) (CID 67330986) is copper bis((2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoate).

What is the SMILES notation for copper bis((2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoate)?

The canonical SMILES for copper bis((2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoate) is C[C@H](N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-].C[C@H](N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-].[Cu+2].

What is the InChIKey of copper bis((2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoate)?

The InChIKey is HVRDUXVQSGVAQD-OPNNMZCPSA-L. The full InChI is InChI=1S/2C18H23N5O4.Cu/c2*1-11(19)16(24)22-14(8-13-9-20-10-21-13)17(25)23-15(18(26)27)7-12-5-3-2-4-6-12;/h2*2-6,9-11,14-15H,7-8,19H2,1H3,(H,20,21)(H,22,24)(H,23,25)(H,26,27);/q;;+2/p-2/t2*11-,14-,15-;/m00./s1.

What are the key properties of copper bis((2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoate)?

copper bis((2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoate) has a molecular weight of 808.36 g/mol, XLogP of -3.48, 18 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for copper bis((2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoate) is sourced from PubChem (CID 67330986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).