3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid

C23H27N7O7 — CID 18493986

About 3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid

3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid (PubChem CID 18493986) has the molecular formula C23H27N7O7 and a molecular weight of 513.51 g/mol. Its IUPAC name is 3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
• PubChem CID: 18493986
• Molecular Formula: C23H27N7O7
• Molecular Weight: 513.51 g/mol
• Exact Mass: 513.20
• IUPAC Name: 3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
• SMILES: NC(Cc1cnc[nH]1)C(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C23H27N7O7/c24-15(6-13-9-25-11-28-13)21(34)30-17(7-20(32)33)22(35)27-10-19(31)29-18(23(36)37)5-12-8-26-16-4-2-1-3-14(12)16/h1-4,8-9,11,15,17-18,26H,5-7,10,24H2,(H,25,28)(H,27,35)(H,29,31)(H,30,34)(H,32,33)(H,36,37)
• InChIKey: UHEDLVVPNIXXDZ-UHFFFAOYSA-N
• XLogP: -1.35
• TPSA: 232.39 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.51
LogP ≤ 5	-1.35
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid (CID 18493986) is 3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid is NC(Cc1cnc[nH]1)C(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of 3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?

The InChIKey is UHEDLVVPNIXXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O7/c24-15(6-13-9-25-11-28-13)21(34)30-17(7-20(32)33)22(35)27-10-19(31)29-18(23(36)37)5-12-8-26-16-4-2-1-3-14(12)16/h1-4,8-9,11,15,17-18,26H,5-7,10,24H2,(H,25,28)(H,27,35)(H,29,31)(H,30,34)(H,32,33)(H,36,37).

What are the key properties of 3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?

3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid has a molecular weight of 513.51 g/mol, XLogP of -1.35, 13 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18493986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).