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

C23H33N5O7 — CID 18750421

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

1-[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18750421) has the molecular formula C23H33N5O7 and a molecular weight of 491.55 g/mol. Its IUPAC name is 1-[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 18750421
• Molecular Formula: C23H33N5O7
• Molecular Weight: 491.55 g/mol
• Exact Mass: 491.24
• IUPAC Name: 1-[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(O)C(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(N)=O)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C23H33N5O7/c1-13(29)19(25)21(32)27-16(12-14-6-3-2-4-7-14)20(31)26-15(9-10-18(24)30)22(33)28-11-5-8-17(28)23(34)35/h2-4,6-7,13,15-17,19,29H,5,8-12,25H2,1H3,(H2,24,30)(H,26,31)(H,27,32)(H,34,35)
• InChIKey: PAUJHVVXEAVSNW-UHFFFAOYSA-N
• XLogP: -1.75
• TPSA: 205.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.55
LogP ≤ 5	-1.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid (CID 18750421) is 1-[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid.

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

The canonical SMILES for 1-[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid is CC(O)C(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(N)=O)C(=O)N1CCCC1C(=O)O.

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

The InChIKey is PAUJHVVXEAVSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O7/c1-13(29)19(25)21(32)27-16(12-14-6-3-2-4-7-14)20(31)26-15(9-10-18(24)30)22(33)28-11-5-8-17(28)23(34)35/h2-4,6-7,13,15-17,19,29H,5,8-12,25H2,1H3,(H2,24,30)(H,26,31)(H,27,32)(H,34,35).

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

1-[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 491.55 g/mol, XLogP of -1.75, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18750421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).