2-[[2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]acetic acid

C17H33N7O5 — CID 18233163

About 2-[[2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]acetic acid

2-[[2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]acetic acid (PubChem CID 18233163) has the molecular formula C17H33N7O5 and a molecular weight of 415.50 g/mol. Its IUPAC name is 2-[[2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]acetic acid
• PubChem CID: 18233163
• Molecular Formula: C17H33N7O5
• Molecular Weight: 415.50 g/mol
• Exact Mass: 415.25
• IUPAC Name: 2-[[2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]acetic acid
• SMILES: CCC(C)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(C)N)C(=O)NCC(=O)O
• InChI: InChI=1S/C17H33N7O5/c1-4-9(2)13(16(29)22-8-12(25)26)24-15(28)11(23-14(27)10(3)18)6-5-7-21-17(19)20/h9-11,13H,4-8,18H2,1-3H3,(H,22,29)(H,23,27)(H,24,28)(H,25,26)(H4,19,20,21)
• InChIKey: BIYSSUOTNITXOB-UHFFFAOYSA-N
• XLogP: -2.40
• TPSA: 215.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.50
LogP ≤ 5	-2.40
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)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]acetic acid?

The IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]acetic acid (CID 18233163) is 2-[[2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]acetic acid.

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

The canonical SMILES for 2-[[2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]acetic acid is CCC(C)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(C)N)C(=O)NCC(=O)O.

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

The InChIKey is BIYSSUOTNITXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N7O5/c1-4-9(2)13(16(29)22-8-12(25)26)24-15(28)11(23-14(27)10(3)18)6-5-7-21-17(19)20/h9-11,13H,4-8,18H2,1-3H3,(H,22,29)(H,23,27)(H,24,28)(H,25,26)(H4,19,20,21).

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

2-[[2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]acetic acid has a molecular weight of 415.50 g/mol, XLogP of -2.40, 13 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)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]acetic acid is sourced from PubChem (CID 18233163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).