(2S)-1-[2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid

C21H29N5O6 — CID 71360111

About (2S)-1-[2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 71360111) has the molecular formula C21H29N5O6 and a molecular weight of 447.49 g/mol. Its IUPAC name is (2S)-1-[2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 71360111
• Molecular Formula: C21H29N5O6
• Molecular Weight: 447.49 g/mol
• Exact Mass: 447.21
• IUPAC Name: (2S)-1-[2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
• SMILES: NC(=O)CC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C21H29N5O6/c22-14(11-13-5-2-1-3-6-13)19(29)25-15(8-9-17(23)27)20(30)24-12-18(28)26-10-4-7-16(26)21(31)32/h1-3,5-6,14-16H,4,7-12,22H2,(H2,23,27)(H,24,30)(H,25,29)(H,31,32)/t14-,15-,16-/m0/s1
• InChIKey: YZGZPUCUPOSUFC-JYJNAYRXSA-N
• XLogP: -1.50
• TPSA: 184.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.49
LogP ≤ 5	-1.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid (CID 71360111) is (2S)-1-[2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid is NC(=O)CC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O.

What is the InChIKey of (2S)-1-[2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?

The InChIKey is YZGZPUCUPOSUFC-JYJNAYRXSA-N. The full InChI is InChI=1S/C21H29N5O6/c22-14(11-13-5-2-1-3-6-13)19(29)25-15(8-9-17(23)27)20(30)24-12-18(28)26-10-4-7-16(26)21(31)32/h1-3,5-6,14-16H,4,7-12,22H2,(H2,23,27)(H,24,30)(H,25,29)(H,31,32)/t14-,15-,16-/m0/s1.

What are the key properties of (2S)-1-[2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 447.49 g/mol, XLogP of -1.50, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 71360111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).