2-[[2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C20H35N9O5 — CID 18233363

About 2-[[2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

2-[[2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 18233363) has the molecular formula C20H35N9O5 and a molecular weight of 481.56 g/mol. Its IUPAC name is 2-[[2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• PubChem CID: 18233363
• Molecular Formula: C20H35N9O5
• Molecular Weight: 481.56 g/mol
• Exact Mass: 481.28
• IUPAC Name: 2-[[2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• SMILES: CC(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(Cc1cnc[nH]1)C(=O)O)C(C)C
• InChI: InChI=1S/C20H35N9O5/c1-10(2)15(18(32)28-14(19(33)34)7-12-8-24-9-26-12)29-17(31)13(27-16(30)11(3)21)5-4-6-25-20(22)23/h8-11,13-15H,4-7,21H2,1-3H3,(H,24,26)(H,27,30)(H,28,32)(H,29,31)(H,33,34)(H4,22,23,25)
• InChIKey: FJTNQLAPUVCKJX-UHFFFAOYSA-N
• XLogP: -2.45
• TPSA: 243.70 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.56
LogP ≤ 5	-2.45
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 18233363) is 2-[[2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

What is the SMILES notation for 2-[[2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The canonical SMILES for 2-[[2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is CC(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)NC(Cc1cnc[nH]1)C(=O)O)C(C)C.

What is the InChIKey of 2-[[2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The InChIKey is FJTNQLAPUVCKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N9O5/c1-10(2)15(18(32)28-14(19(33)34)7-12-8-24-9-26-12)29-17(31)13(27-16(30)11(3)21)5-4-6-25-20(22)23/h8-11,13-15H,4-7,21H2,1-3H3,(H,24,26)(H,27,30)(H,28,32)(H,29,31)(H,33,34)(H4,22,23,25).

What are the key properties of 2-[[2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

2-[[2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 481.56 g/mol, XLogP of -2.45, 14 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 18233363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).