(2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid

C21H34N4O5 — CID 175766347

About (2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid

(2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid (PubChem CID 175766347) has the molecular formula C21H34N4O5 and a molecular weight of 422.53 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid
• PubChem CID: 175766347
• Molecular Formula: C21H34N4O5
• Molecular Weight: 422.53 g/mol
• Exact Mass: 422.25
• IUPAC Name: (2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1)C(=O)O
• InChI: InChI=1S/C21H34N4O5/c1-3-13(2)17(21(29)30)23-18(26)15-8-5-11-24(15)20(28)16-9-6-12-25(16)19(27)14-7-4-10-22-14/h13-17,22H,3-12H2,1-2H3,(H,23,26)(H,29,30)/t13-,14-,15-,16-,17-/m0/s1
• InChIKey: SLSUNWFZTHBGOG-WOYTXXSLSA-N
• XLogP: 0.34
• TPSA: 119.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.53
LogP ≤ 5	0.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid?

The IUPAC name of (2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid (CID 175766347) is (2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid.

What is the SMILES notation for (2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid?

The canonical SMILES for (2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1)C(=O)O.

What is the InChIKey of (2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid?

The InChIKey is SLSUNWFZTHBGOG-WOYTXXSLSA-N. The full InChI is InChI=1S/C21H34N4O5/c1-3-13(2)17(21(29)30)23-18(26)15-8-5-11-24(15)20(28)16-9-6-12-25(16)19(27)14-7-4-10-22-14/h13-17,22H,3-12H2,1-2H3,(H,23,26)(H,29,30)/t13-,14-,15-,16-,17-/m0/s1.

What are the key properties of (2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid?

(2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid has a molecular weight of 422.53 g/mol, XLogP of 0.34, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 175766347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).