(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]propanoic acid

C19H33N5O6 — CID 71402544

About (2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]propanoic acid

(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]propanoic acid (PubChem CID 71402544) has the molecular formula C19H33N5O6 and a molecular weight of 427.50 g/mol. Its IUPAC name is (2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]propanoic acid
• PubChem CID: 71402544
• Molecular Formula: C19H33N5O6
• Molecular Weight: 427.50 g/mol
• Exact Mass: 427.24
• IUPAC Name: (2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]propanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)O
• InChI: InChI=1S/C19H33N5O6/c1-4-10(2)15(24-16(26)12-6-5-9-21-12)18(28)23-13(7-8-14(20)25)17(27)22-11(3)19(29)30/h10-13,15,21H,4-9H2,1-3H3,(H2,20,25)(H,22,27)(H,23,28)(H,24,26)(H,29,30)/t10-,11-,12-,13-,15-/m0/s1
• InChIKey: QELFHZWDCDOVMQ-CXOVXGEYSA-N
• XLogP: -1.39
• TPSA: 179.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.50
LogP ≤ 5	-1.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]propanoic acid (CID 71402544) is (2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]propanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]propanoic acid?

The InChIKey is QELFHZWDCDOVMQ-CXOVXGEYSA-N. The full InChI is InChI=1S/C19H33N5O6/c1-4-10(2)15(24-16(26)12-6-5-9-21-12)18(28)23-13(7-8-14(20)25)17(27)22-11(3)19(29)30/h10-13,15,21H,4-9H2,1-3H3,(H2,20,25)(H,22,27)(H,23,28)(H,24,26)(H,29,30)/t10-,11-,12-,13-,15-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]propanoic acid?

(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]propanoic acid has a molecular weight of 427.50 g/mol, XLogP of -1.39, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]propanoic acid is sourced from PubChem (CID 71402544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).