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

C33H36N8O7 — CID 19945358

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

4-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid (PubChem CID 19945358) has the molecular formula C33H36N8O7 and a molecular weight of 656.70 g/mol. Its IUPAC name is 4-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
• PubChem CID: 19945358
• Molecular Formula: C33H36N8O7
• Molecular Weight: 656.70 g/mol
• Exact Mass: 656.27
• IUPAC Name: 4-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
• SMILES: NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C33H36N8O7/c34-23(11-18-14-36-24-7-3-1-5-21(18)24)30(44)40-27(13-20-16-35-17-38-20)32(46)39-26(9-10-29(42)43)31(45)41-28(33(47)48)12-19-15-37-25-8-4-2-6-22(19)25/h1-8,14-17,23,26-28,36-37H,9-13,34H2,(H,35,38)(H,39,46)(H,40,44)(H,41,45)(H,42,43)(H,47,48)
• InChIKey: QZBQRYBQACPBRD-UHFFFAOYSA-N
• XLogP: 1.13
• TPSA: 248.18 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.70
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid (CID 19945358) is 4-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid.

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

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

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

The InChIKey is QZBQRYBQACPBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N8O7/c34-23(11-18-14-36-24-7-3-1-5-21(18)24)30(44)40-27(13-20-16-35-17-38-20)32(46)39-26(9-10-29(42)43)31(45)41-28(33(47)48)12-19-15-37-25-8-4-2-6-22(19)25/h1-8,14-17,23,26-28,36-37H,9-13,34H2,(H,35,38)(H,39,46)(H,40,44)(H,41,45)(H,42,43)(H,47,48).

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

4-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid has a molecular weight of 656.70 g/mol, XLogP of 1.13, 16 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 19945358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).