2-[[1-[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid

C24H32N6O7 — CID 18746192

About 2-[[1-[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid

2-[[1-[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 18746192) has the molecular formula C24H32N6O7 and a molecular weight of 516.56 g/mol. Its IUPAC name is 2-[[1-[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[1-[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 18746192
• Molecular Formula: C24H32N6O7
• Molecular Weight: 516.56 g/mol
• Exact Mass: 516.23
• IUPAC Name: 2-[[1-[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: CC(O)C(N)C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C24H32N6O7/c1-12(31)20(26)22(34)28-16(10-19(25)32)23(35)30-8-4-7-18(30)21(33)29-17(24(36)37)9-13-11-27-15-6-3-2-5-14(13)15/h2-3,5-6,11-12,16-18,20,27,31H,4,7-10,26H2,1H3,(H2,25,32)(H,28,34)(H,29,33)(H,36,37)
• InChIKey: RHMKSYHQKXPSFU-UHFFFAOYSA-N
• XLogP: -1.66
• TPSA: 220.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.56
LogP ≤ 5	-1.66
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of 2-[[1-[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 18746192) is 2-[[1-[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for 2-[[1-[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for 2-[[1-[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid is CC(O)C(N)C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of 2-[[1-[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is RHMKSYHQKXPSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O7/c1-12(31)20(26)22(34)28-16(10-19(25)32)23(35)30-8-4-7-18(30)21(33)29-17(24(36)37)9-13-11-27-15-6-3-2-5-14(13)15/h2-3,5-6,11-12,16-18,20,27,31H,4,7-10,26H2,1H3,(H2,25,32)(H,28,34)(H,29,33)(H,36,37).

What are the key properties of 2-[[1-[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?

2-[[1-[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 516.56 g/mol, XLogP of -1.66, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 18746192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).