2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]acetic acid

C16H31N7O5 — CID 22651691

About 2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]acetic acid

2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]acetic acid (PubChem CID 22651691) has the molecular formula C16H31N7O5 and a molecular weight of 401.47 g/mol. Its IUPAC name is 2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]acetic acid
• PubChem CID: 22651691
• Molecular Formula: C16H31N7O5
• Molecular Weight: 401.47 g/mol
• Exact Mass: 401.24
• IUPAC Name: 2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]acetic acid
• SMILES: CC(NC(=O)C(NC(=O)C(N)CCCN=C(N)N)C(C)C)C(=O)NCC(=O)O
• InChI: InChI=1S/C16H31N7O5/c1-8(2)12(15(28)22-9(3)13(26)21-7-11(24)25)23-14(27)10(17)5-4-6-20-16(18)19/h8-10,12H,4-7,17H2,1-3H3,(H,21,26)(H,22,28)(H,23,27)(H,24,25)(H4,18,19,20)
• InChIKey: LNWGYUDPJQHVBD-UHFFFAOYSA-N
• XLogP: -2.79
• TPSA: 215.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.47
LogP ≤ 5	-2.79
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-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]acetic acid?

The IUPAC name of 2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]acetic acid (CID 22651691) is 2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]acetic acid.

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

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

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

The InChIKey is LNWGYUDPJQHVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N7O5/c1-8(2)12(15(28)22-9(3)13(26)21-7-11(24)25)23-14(27)10(17)5-4-6-20-16(18)19/h8-10,12H,4-7,17H2,1-3H3,(H,21,26)(H,22,28)(H,23,27)(H,24,25)(H4,18,19,20).

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

2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]acetic acid has a molecular weight of 401.47 g/mol, XLogP of -2.79, 12 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]acetic acid is sourced from PubChem (CID 22651691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).