2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid

C21H42N10O5 — CID 18240551

About 2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid

2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid (PubChem CID 18240551) has the molecular formula C21H42N10O5 and a molecular weight of 514.63 g/mol. Its IUPAC name is 2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 18240551
• Molecular Formula: C21H42N10O5
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.33
• IUPAC Name: 2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)CC(NC(=O)C(CCCN=C(N)N)NC(=O)C(C)NC(=O)C(N)CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C21H42N10O5/c1-11(2)10-15(19(35)36)31-18(34)14(7-5-9-28-21(25)26)30-16(32)12(3)29-17(33)13(22)6-4-8-27-20(23)24/h11-15H,4-10,22H2,1-3H3,(H,29,33)(H,30,32)(H,31,34)(H,35,36)(H4,23,24,27)(H4,25,26,28)
• InChIKey: HTGBQOAKVDZIPK-UHFFFAOYSA-N
• XLogP: -2.97
• TPSA: 279.42 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	-2.97
H-Bond Donors ≤ 5	9
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-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of 2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid (CID 18240551) is 2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for 2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for 2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)C(CCCN=C(N)N)NC(=O)C(C)NC(=O)C(N)CCCN=C(N)N)C(=O)O.

What is the InChIKey of 2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid?

The InChIKey is HTGBQOAKVDZIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N10O5/c1-11(2)10-15(19(35)36)31-18(34)14(7-5-9-28-21(25)26)30-16(32)12(3)29-17(33)13(22)6-4-8-27-20(23)24/h11-15H,4-10,22H2,1-3H3,(H,29,33)(H,30,32)(H,31,34)(H,35,36)(H4,23,24,27)(H4,25,26,28).

What are the key properties of 2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid?

2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid has a molecular weight of 514.63 g/mol, XLogP of -2.97, 17 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 18240551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).