(2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(3R,6R)-6-methyl-5-oxothiomorpholine-3-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

C17H23N5O5S — CID 15298444

About (2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(3R,6R)-6-methyl-5-oxothiomorpholine-3-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(3R,6R)-6-methyl-5-oxothiomorpholine-3-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 15298444) has the molecular formula C17H23N5O5S and a molecular weight of 409.47 g/mol. Its IUPAC name is (2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(3R,6R)-6-methyl-5-oxothiomorpholine-3-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(3R,6R)-6-methyl-5-oxothiomorpholine-3-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 15298444
• Molecular Formula: C17H23N5O5S
• Molecular Weight: 409.47 g/mol
• Exact Mass: 409.14
• IUPAC Name: (2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(3R,6R)-6-methyl-5-oxothiomorpholine-3-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
• SMILES: C[C@H]1SC[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(=O)O)NC1=O
• InChI: InChI=1S/C17H23N5O5S/c1-9-14(23)21-12(7-28-9)15(24)20-11(5-10-6-18-8-19-10)16(25)22-4-2-3-13(22)17(26)27/h6,8-9,11-13H,2-5,7H2,1H3,(H,18,19)(H,20,24)(H,21,23)(H,26,27)/t9-,11+,12+,13+/m1/s1
• InChIKey: BWBSSERHKZVUKK-IXOXFDKPSA-N
• XLogP: -0.87
• TPSA: 144.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.47
LogP ≤ 5	-0.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(3R,6R)-6-methyl-5-oxothiomorpholine-3-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(3R,6R)-6-methyl-5-oxothiomorpholine-3-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 15298444) is (2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(3R,6R)-6-methyl-5-oxothiomorpholine-3-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(3R,6R)-6-methyl-5-oxothiomorpholine-3-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(3R,6R)-6-methyl-5-oxothiomorpholine-3-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is C[C@H]1SC[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(=O)O)NC1=O.

What is the InChIKey of (2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(3R,6R)-6-methyl-5-oxothiomorpholine-3-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is BWBSSERHKZVUKK-IXOXFDKPSA-N. The full InChI is InChI=1S/C17H23N5O5S/c1-9-14(23)21-12(7-28-9)15(24)20-11(5-10-6-18-8-19-10)16(25)22-4-2-3-13(22)17(26)27/h6,8-9,11-13H,2-5,7H2,1H3,(H,18,19)(H,20,24)(H,21,23)(H,26,27)/t9-,11+,12+,13+/m1/s1.

What are the key properties of (2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(3R,6R)-6-methyl-5-oxothiomorpholine-3-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(3R,6R)-6-methyl-5-oxothiomorpholine-3-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 409.47 g/mol, XLogP of -0.87, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(3R,6R)-6-methyl-5-oxothiomorpholine-3-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 15298444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).