(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid

C25H34N6O5 — CID 71427222

About (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid (PubChem CID 71427222) has the molecular formula C25H34N6O5 and a molecular weight of 498.58 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 71427222
• Molecular Formula: C25H34N6O5
• Molecular Weight: 498.58 g/mol
• Exact Mass: 498.26
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C25H34N6O5/c1-15(2)21(25(35)36)30-22(32)19(12-17-13-27-14-28-17)29-23(33)20-9-6-10-31(20)24(34)18(26)11-16-7-4-3-5-8-16/h3-5,7-8,13-15,18-21H,6,9-12,26H2,1-2H3,(H,27,28)(H,29,33)(H,30,32)(H,35,36)/t18-,19-,20-,21-/m0/s1
• InChIKey: FVTFVIVETYXYSW-TUFLPTIASA-N
• XLogP: 0.22
• TPSA: 170.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.58
LogP ≤ 5	0.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid (CID 71427222) is (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid?

The InChIKey is FVTFVIVETYXYSW-TUFLPTIASA-N. The full InChI is InChI=1S/C25H34N6O5/c1-15(2)21(25(35)36)30-22(32)19(12-17-13-27-14-28-17)29-23(33)20-9-6-10-31(20)24(34)18(26)11-16-7-4-3-5-8-16/h3-5,7-8,13-15,18-21H,6,9-12,26H2,1-2H3,(H,27,28)(H,29,33)(H,30,32)(H,35,36)/t18-,19-,20-,21-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid has a molecular weight of 498.58 g/mol, XLogP of 0.22, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 71427222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).