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

C18H28N8O7 — CID 18480103

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

5-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid (PubChem CID 18480103) has the molecular formula C18H28N8O7 and a molecular weight of 468.47 g/mol. Its IUPAC name is 5-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid
• PubChem CID: 18480103
• Molecular Formula: C18H28N8O7
• Molecular Weight: 468.47 g/mol
• Exact Mass: 468.21
• IUPAC Name: 5-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid
• SMILES: NC(=O)CCC(N)C(=O)NC(Cc1cnc[nH]1)C(=O)NCC(=O)NC(CCC(N)=O)C(=O)O
• InChI: InChI=1S/C18H28N8O7/c19-10(1-3-13(20)27)16(30)26-12(5-9-6-22-8-24-9)17(31)23-7-15(29)25-11(18(32)33)2-4-14(21)28/h6,8,10-12H,1-5,7,19H2,(H2,20,27)(H2,21,28)(H,22,24)(H,23,31)(H,25,29)(H,26,30)(H,32,33)
• InChIKey: MIOQJSNGVLAORS-UHFFFAOYSA-N
• XLogP: -4.02
• TPSA: 265.48 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.47
LogP ≤ 5	-4.02
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid (CID 18480103) is 5-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid.

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

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

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

The InChIKey is MIOQJSNGVLAORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N8O7/c19-10(1-3-13(20)27)16(30)26-12(5-9-6-22-8-24-9)17(31)23-7-15(29)25-11(18(32)33)2-4-14(21)28/h6,8,10-12H,1-5,7,19H2,(H2,20,27)(H2,21,28)(H,22,24)(H,23,31)(H,25,29)(H,26,30)(H,32,33).

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

5-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid has a molecular weight of 468.47 g/mol, XLogP of -4.02, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18480103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).