2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid

C23H37N7O5 — CID 18240157

About 2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid

2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid (PubChem CID 18240157) has the molecular formula C23H37N7O5 and a molecular weight of 491.59 g/mol. Its IUPAC name is 2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 18240157
• Molecular Formula: C23H37N7O5
• Molecular Weight: 491.59 g/mol
• Exact Mass: 491.29
• IUPAC Name: 2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid
• SMILES: CC(N)C(=O)NC(C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1ccccc1)C(=O)O)C(C)C
• InChI: InChI=1S/C23H37N7O5/c1-13(2)18(30-19(31)14(3)24)21(33)28-16(10-7-11-27-23(25)26)20(32)29-17(22(34)35)12-15-8-5-4-6-9-15/h4-6,8-9,13-14,16-18H,7,10-12,24H2,1-3H3,(H,28,33)(H,29,32)(H,30,31)(H,34,35)(H4,25,26,27)
• InChIKey: VSYJEHCIXVFBBB-UHFFFAOYSA-N
• XLogP: -1.18
• TPSA: 215.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.59
LogP ≤ 5	-1.18
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

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)-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid (CID 18240157) is 2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for 2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for 2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid is CC(N)C(=O)NC(C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1ccccc1)C(=O)O)C(C)C.

What is the InChIKey of 2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is VSYJEHCIXVFBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N7O5/c1-13(2)18(30-19(31)14(3)24)21(33)28-16(10-7-11-27-23(25)26)20(32)29-17(22(34)35)12-15-8-5-4-6-9-15/h4-6,8-9,13-14,16-18H,7,10-12,24H2,1-3H3,(H,28,33)(H,29,32)(H,30,31)(H,34,35)(H4,25,26,27).

What are the key properties of 2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid?

2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 491.59 g/mol, XLogP of -1.18, 14 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 18240157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).