(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid

C17H29N5O8 — CID 175832015

About (2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 175832015) has the molecular formula C17H29N5O8 and a molecular weight of 431.45 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 175832015
• Molecular Formula: C17H29N5O8
• Molecular Weight: 431.45 g/mol
• Exact Mass: 431.20
• IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
• SMILES: C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C17H29N5O8/c1-8(24)13(19)15(27)20-9(4-5-12(18)25)14(26)21-10(7-23)16(28)22-6-2-3-11(22)17(29)30/h8-11,13,23-24H,2-7,19H2,1H3,(H2,18,25)(H,20,27)(H,21,26)(H,29,30)/t8-,9+,10+,11+,13+/m1/s1
• InChIKey: VDGLARRBXSKEEP-XPCJQDJLSA-N
• XLogP: -4.00
• TPSA: 225.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.45
LogP ≤ 5	-4.00
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid (CID 175832015) is (2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid is C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O.

What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is VDGLARRBXSKEEP-XPCJQDJLSA-N. The full InChI is InChI=1S/C17H29N5O8/c1-8(24)13(19)15(27)20-9(4-5-12(18)25)14(26)21-10(7-23)16(28)22-6-2-3-11(22)17(29)30/h8-11,13,23-24H,2-7,19H2,1H3,(H2,18,25)(H,20,27)(H,21,26)(H,29,30)/t8-,9+,10+,11+,13+/m1/s1.

What are the key properties of (2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 431.45 g/mol, XLogP of -4.00, 11 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 175832015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).