2-[[(2S)-2-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methoxy]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid

C24H32N4O5S — CID 67653374

About 2-[[(2S)-2-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methoxy]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid

2-[[(2S)-2-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methoxy]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 67653374) has the molecular formula C24H32N4O5S and a molecular weight of 488.61 g/mol. Its IUPAC name is 2-[[(2S)-2-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methoxy]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-2-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methoxy]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 67653374
• Molecular Formula: C24H32N4O5S
• Molecular Weight: 488.61 g/mol
• Exact Mass: 488.21
• IUPAC Name: 2-[[(2S)-2-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methoxy]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCCC(NC(=O)[C@H](Cc1ccccc1)OC[C@@H]1CCCN1C(=O)Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C24H32N4O5S/c1-34-11-9-20(24(31)32)27-23(30)21(12-17-6-3-2-4-7-17)33-15-19-8-5-10-28(19)22(29)13-18-14-25-16-26-18/h2-4,6-7,14,16,19-21H,5,8-13,15H2,1H3,(H,25,26)(H,27,30)(H,31,32)/t19-,20?,21-/m0/s1
• InChIKey: DSSCOOUENSFNJT-YSTUSHMSSA-N
• XLogP: 1.89
• TPSA: 124.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.61
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methoxy]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of 2-[[(2S)-2-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methoxy]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid (CID 67653374) is 2-[[(2S)-2-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methoxy]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for 2-[[(2S)-2-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methoxy]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for 2-[[(2S)-2-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methoxy]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)[C@H](Cc1ccccc1)OC[C@@H]1CCCN1C(=O)Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of 2-[[(2S)-2-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methoxy]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is DSSCOOUENSFNJT-YSTUSHMSSA-N. The full InChI is InChI=1S/C24H32N4O5S/c1-34-11-9-20(24(31)32)27-23(30)21(12-17-6-3-2-4-7-17)33-15-19-8-5-10-28(19)22(29)13-18-14-25-16-26-18/h2-4,6-7,14,16,19-21H,5,8-13,15H2,1H3,(H,25,26)(H,27,30)(H,31,32)/t19-,20?,21-/m0/s1.

What are the key properties of 2-[[(2S)-2-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methoxy]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid?

2-[[(2S)-2-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methoxy]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 488.61 g/mol, XLogP of 1.89, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methoxy]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 67653374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).