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

C26H37N7O6 — CID 71554702

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

(2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 71554702) has the molecular formula C26H37N7O6 and a molecular weight of 543.63 g/mol. Its IUPAC name is (2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 71554702
• Molecular Formula: C26H37N7O6
• Molecular Weight: 543.63 g/mol
• Exact Mass: 543.28
• IUPAC Name: (2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
• SMILES: O=C(O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1
• InChI: InChI=1S/C26H37N7O6/c34-22(30-18(13-16-14-27-15-29-16)24(36)33-12-4-8-21(33)26(38)39)19-6-2-10-31(19)25(37)20-7-3-11-32(20)23(35)17-5-1-9-28-17/h14-15,17-21,28H,1-13H2,(H,27,29)(H,30,34)(H,38,39)/t17-,18-,19-,20-,21-/m0/s1
• InChIKey: VUQFHQHUUMMLCX-SXYSDOLCSA-N
• XLogP: -0.75
• TPSA: 168.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.63
LogP ≤ 5	-0.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 71554702) is (2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

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

The canonical SMILES for (2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1.

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

The InChIKey is VUQFHQHUUMMLCX-SXYSDOLCSA-N. The full InChI is InChI=1S/C26H37N7O6/c34-22(30-18(13-16-14-27-15-29-16)24(36)33-12-4-8-21(33)26(38)39)19-6-2-10-31(19)25(37)20-7-3-11-32(20)23(35)17-5-1-9-28-17/h14-15,17-21,28H,1-13H2,(H,27,29)(H,30,34)(H,38,39)/t17-,18-,19-,20-,21-/m0/s1.

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

(2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 543.63 g/mol, XLogP of -0.75, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 71554702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).