(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;hydrochloride

C22H25ClN6O5 — CID 142761359

About (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;hydrochloride

(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;hydrochloride (PubChem CID 142761359) has the molecular formula C22H25ClN6O5 and a molecular weight of 488.93 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;hydrochloride.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;hydrochloride
• PubChem CID: 142761359
• Molecular Formula: C22H25ClN6O5
• Molecular Weight: 488.93 g/mol
• Exact Mass: 488.16
• IUPAC Name: (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;hydrochloride
• SMILES: Cl.O=C1CC[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)N1
• InChI: InChI=1S/C22H24N6O5.ClH/c29-19-6-5-16(26-19)20(30)27-17(8-13-10-23-11-25-13)21(31)28-18(22(32)33)7-12-9-24-15-4-2-1-3-14(12)15;/h1-4,9-11,16-18,24H,5-8H2,(H,23,25)(H,26,29)(H,27,30)(H,28,31)(H,32,33);1H/t16-,17-,18-;/m0./s1
• InChIKey: CLXAJZTZYPAXNQ-UVJOBNTFSA-N
• XLogP: 0.43
• TPSA: 169.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.93
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;hydrochloride?

The IUPAC name of (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;hydrochloride (CID 142761359) is (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;hydrochloride.

What is the SMILES notation for (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;hydrochloride?

The canonical SMILES for (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;hydrochloride is Cl.O=C1CC[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)N1.

What is the InChIKey of (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;hydrochloride?

The InChIKey is CLXAJZTZYPAXNQ-UVJOBNTFSA-N. The full InChI is InChI=1S/C22H24N6O5.ClH/c29-19-6-5-16(26-19)20(30)27-17(8-13-10-23-11-25-13)21(31)28-18(22(32)33)7-12-9-24-15-4-2-1-3-14(12)15;/h1-4,9-11,16-18,24H,5-8H2,(H,23,25)(H,26,29)(H,27,30)(H,28,31)(H,32,33);1H/t16-,17-,18-;/m0./s1.

What are the key properties of (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;hydrochloride?

(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;hydrochloride has a molecular weight of 488.93 g/mol, XLogP of 0.43, 9 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;hydrochloride is sourced from PubChem (CID 142761359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).