4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[2-[(1-carboxy-2-hydroxyethyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid

C24H31N5O8 — CID 19944339

About 4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[2-[(1-carboxy-2-hydroxyethyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid

4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[2-[(1-carboxy-2-hydroxyethyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid (PubChem CID 19944339) has the molecular formula C24H31N5O8 and a molecular weight of 517.54 g/mol. Its IUPAC name is 4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[2-[(1-carboxy-2-hydroxyethyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[2-[(1-carboxy-2-hydroxyethyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
• PubChem CID: 19944339
• Molecular Formula: C24H31N5O8
• Molecular Weight: 517.54 g/mol
• Exact Mass: 517.22
• IUPAC Name: 4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[2-[(1-carboxy-2-hydroxyethyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
• SMILES: NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)O)C(=O)N1CCCC1C(=O)NC(CO)C(=O)O
• InChI: InChI=1S/C24H31N5O8/c25-15(10-13-11-26-16-5-2-1-4-14(13)16)21(33)27-17(7-8-20(31)32)23(35)29-9-3-6-19(29)22(34)28-18(12-30)24(36)37/h1-2,4-5,11,15,17-19,26,30H,3,6-10,12,25H2,(H,27,33)(H,28,34)(H,31,32)(H,36,37)
• InChIKey: JAQUGQOUHODKAP-UHFFFAOYSA-N
• XLogP: -1.06
• TPSA: 215.15 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.54
LogP ≤ 5	-1.06
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[2-[(1-carboxy-2-hydroxyethyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?

The IUPAC name of 4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[2-[(1-carboxy-2-hydroxyethyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid (CID 19944339) is 4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[2-[(1-carboxy-2-hydroxyethyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid.

What is the SMILES notation for 4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[2-[(1-carboxy-2-hydroxyethyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?

The canonical SMILES for 4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[2-[(1-carboxy-2-hydroxyethyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid is NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)O)C(=O)N1CCCC1C(=O)NC(CO)C(=O)O.

What is the InChIKey of 4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[2-[(1-carboxy-2-hydroxyethyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?

The InChIKey is JAQUGQOUHODKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O8/c25-15(10-13-11-26-16-5-2-1-4-14(13)16)21(33)27-17(7-8-20(31)32)23(35)29-9-3-6-19(29)22(34)28-18(12-30)24(36)37/h1-2,4-5,11,15,17-19,26,30H,3,6-10,12,25H2,(H,27,33)(H,28,34)(H,31,32)(H,36,37).

What are the key properties of 4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[2-[(1-carboxy-2-hydroxyethyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?

4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[2-[(1-carboxy-2-hydroxyethyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid has a molecular weight of 517.54 g/mol, XLogP of -1.06, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[2-[(1-carboxy-2-hydroxyethyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 19944339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).