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

C26H31N7O9 — CID 18265706

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

4-amino-5-[[1-[[3-carboxy-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 18265706) has the molecular formula C26H31N7O9 and a molecular weight of 585.57 g/mol. Its IUPAC name is 4-amino-5-[[1-[[3-carboxy-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-amino-5-[[1-[[3-carboxy-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 18265706
• Molecular Formula: C26H31N7O9
• Molecular Weight: 585.57 g/mol
• Exact Mass: 585.22
• IUPAC Name: 4-amino-5-[[1-[[3-carboxy-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: NC(CCC(=O)O)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C26H31N7O9/c27-16(5-6-21(34)35)23(38)31-18(8-14-11-28-12-30-14)24(39)32-19(9-22(36)37)25(40)33-20(26(41)42)7-13-10-29-17-4-2-1-3-15(13)17/h1-4,10-12,16,18-20,29H,5-9,27H2,(H,28,30)(H,31,38)(H,32,39)(H,33,40)(H,34,35)(H,36,37)(H,41,42)
• InChIKey: DIDRKUGMKCUHFF-UHFFFAOYSA-N
• XLogP: -1.12
• TPSA: 269.69 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.57
LogP ≤ 5	-1.12
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-amino-5-[[1-[[3-carboxy-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 18265706) is 4-amino-5-[[1-[[3-carboxy-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

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

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

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

The InChIKey is DIDRKUGMKCUHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O9/c27-16(5-6-21(34)35)23(38)31-18(8-14-11-28-12-30-14)24(39)32-19(9-22(36)37)25(40)33-20(26(41)42)7-13-10-29-17-4-2-1-3-15(13)17/h1-4,10-12,16,18-20,29H,5-9,27H2,(H,28,30)(H,31,38)(H,32,39)(H,33,40)(H,34,35)(H,36,37)(H,41,42).

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

4-amino-5-[[1-[[3-carboxy-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 585.57 g/mol, XLogP of -1.12, 16 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-[[1-[[3-carboxy-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18265706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).