5-[(1-carboxy-2-hydroxypropyl)amino]-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid

C20H31N7O9 — CID 18480073

About 5-[(1-carboxy-2-hydroxypropyl)amino]-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid

5-[(1-carboxy-2-hydroxypropyl)amino]-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid (PubChem CID 18480073) has the molecular formula C20H31N7O9 and a molecular weight of 513.51 g/mol. Its IUPAC name is 5-[(1-carboxy-2-hydroxypropyl)amino]-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[(1-carboxy-2-hydroxypropyl)amino]-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 18480073
• Molecular Formula: C20H31N7O9
• Molecular Weight: 513.51 g/mol
• Exact Mass: 513.22
• IUPAC Name: 5-[(1-carboxy-2-hydroxypropyl)amino]-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid
• SMILES: CC(O)C(NC(=O)C(CCC(=O)O)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)CCC(N)=O)C(=O)O
• InChI: InChI=1S/C20H31N7O9/c1-9(28)16(20(35)36)27-18(33)12(3-5-15(30)31)25-19(34)13(6-10-7-23-8-24-10)26-17(32)11(21)2-4-14(22)29/h7-9,11-13,16,28H,2-6,21H2,1H3,(H2,22,29)(H,23,24)(H,25,34)(H,26,32)(H,27,33)(H,30,31)(H,35,36)
• InChIKey: IPZRBYBMQAUZMZ-UHFFFAOYSA-N
• XLogP: -3.67
• TPSA: 279.92 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.51
LogP ≤ 5	-3.67
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 5-[(1-carboxy-2-hydroxypropyl)amino]-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid (CID 18480073) is 5-[(1-carboxy-2-hydroxypropyl)amino]-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid.

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

The canonical SMILES for 5-[(1-carboxy-2-hydroxypropyl)amino]-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid is CC(O)C(NC(=O)C(CCC(=O)O)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)CCC(N)=O)C(=O)O.

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

The InChIKey is IPZRBYBMQAUZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N7O9/c1-9(28)16(20(35)36)27-18(33)12(3-5-15(30)31)25-19(34)13(6-10-7-23-8-24-10)26-17(32)11(21)2-4-14(22)29/h7-9,11-13,16,28H,2-6,21H2,1H3,(H2,22,29)(H,23,24)(H,25,34)(H,26,32)(H,27,33)(H,30,31)(H,35,36).

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

5-[(1-carboxy-2-hydroxypropyl)amino]-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 513.51 g/mol, XLogP of -3.67, 16 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1-carboxy-2-hydroxypropyl)amino]-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18480073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).