5-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid

C20H29N9O6 — CID 18235922

About 5-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid

5-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid (PubChem CID 18235922) has the molecular formula C20H29N9O6 and a molecular weight of 491.51 g/mol. Its IUPAC name is 5-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 18235922
• Molecular Formula: C20H29N9O6
• Molecular Weight: 491.51 g/mol
• Exact Mass: 491.22
• IUPAC Name: 5-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid
• SMILES: CC(N)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCC(N)=O)C(=O)O
• InChI: InChI=1S/C20H29N9O6/c1-10(21)17(31)28-14(4-11-6-23-8-25-11)19(33)29-15(5-12-7-24-9-26-12)18(32)27-13(20(34)35)2-3-16(22)30/h6-10,13-15H,2-5,21H2,1H3,(H2,22,30)(H,23,25)(H,24,26)(H,27,32)(H,28,31)(H,29,33)(H,34,35)
• InChIKey: CTMNAUNQSYOWTO-UHFFFAOYSA-N
• XLogP: -2.93
• TPSA: 251.07 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.51
LogP ≤ 5	-2.93
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-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid (CID 18235922) is 5-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid.

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

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

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

The InChIKey is CTMNAUNQSYOWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N9O6/c1-10(21)17(31)28-14(4-11-6-23-8-25-11)19(33)29-15(5-12-7-24-9-26-12)18(32)27-13(20(34)35)2-3-16(22)30/h6-10,13-15H,2-5,21H2,1H3,(H2,22,30)(H,23,25)(H,24,26)(H,27,32)(H,28,31)(H,29,33)(H,34,35).

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

5-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 491.51 g/mol, XLogP of -2.93, 14 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-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18235922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).