2-[[5-amino-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid

C18H30N6O8 — CID 22657797

About 2-[[5-amino-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid

2-[[5-amino-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 22657797) has the molecular formula C18H30N6O8 and a molecular weight of 458.47 g/mol. Its IUPAC name is 2-[[5-amino-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 2-[[5-amino-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 22657797
• Molecular Formula: C18H30N6O8
• Molecular Weight: 458.47 g/mol
• Exact Mass: 458.21
• IUPAC Name: 2-[[5-amino-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid
• SMILES: CC(O)C(NC(=O)C(CCC(N)=O)NC(=O)C1CCCN1C(=O)C(N)CC(N)=O)C(=O)O
• InChI: InChI=1S/C18H30N6O8/c1-8(25)14(18(31)32)23-15(28)10(4-5-12(20)26)22-16(29)11-3-2-6-24(11)17(30)9(19)7-13(21)27/h8-11,14,25H,2-7,19H2,1H3,(H2,20,26)(H2,21,27)(H,22,29)(H,23,28)(H,31,32)
• InChIKey: OGDGSWPJKNKULZ-UHFFFAOYSA-N
• XLogP: -4.12
• TPSA: 248.24 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.47
LogP ≤ 5	-4.12
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid?

The IUPAC name of 2-[[5-amino-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid (CID 22657797) is 2-[[5-amino-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid.

What is the SMILES notation for 2-[[5-amino-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid?

The canonical SMILES for 2-[[5-amino-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid is CC(O)C(NC(=O)C(CCC(N)=O)NC(=O)C1CCCN1C(=O)C(N)CC(N)=O)C(=O)O.

What is the InChIKey of 2-[[5-amino-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid?

The InChIKey is OGDGSWPJKNKULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6O8/c1-8(25)14(18(31)32)23-15(28)10(4-5-12(20)26)22-16(29)11-3-2-6-24(11)17(30)9(19)7-13(21)27/h8-11,14,25H,2-7,19H2,1H3,(H2,20,26)(H2,21,27)(H,22,29)(H,23,28)(H,31,32).

What are the key properties of 2-[[5-amino-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid?

2-[[5-amino-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 458.47 g/mol, XLogP of -4.12, 12 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-amino-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 22657797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).