2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoic acid

C19H35N7O5 — CID 18246221

About 2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoic acid

2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoic acid (PubChem CID 18246221) has the molecular formula C19H35N7O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is 2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoic acid
• PubChem CID: 18246221
• Molecular Formula: C19H35N7O5
• Molecular Weight: 441.53 g/mol
• Exact Mass: 441.27
• IUPAC Name: 2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)CNC(=O)C1CCCN1C(=O)C(N)CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C19H35N7O5/c1-3-11(2)15(18(30)31)25-14(27)10-24-16(28)13-7-5-9-26(13)17(29)12(20)6-4-8-23-19(21)22/h11-13,15H,3-10,20H2,1-2H3,(H,24,28)(H,25,27)(H,30,31)(H4,21,22,23)
• InChIKey: ORKNGGSQHXCMAF-UHFFFAOYSA-N
• XLogP: -1.91
• TPSA: 206.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.53
LogP ≤ 5	-1.91
H-Bond Donors ≤ 5	6
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-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoic acid?

The IUPAC name of 2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoic acid (CID 18246221) is 2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoic acid.

What is the SMILES notation for 2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoic acid?

The canonical SMILES for 2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)CNC(=O)C1CCCN1C(=O)C(N)CCCN=C(N)N)C(=O)O.

What is the InChIKey of 2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoic acid?

The InChIKey is ORKNGGSQHXCMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N7O5/c1-3-11(2)15(18(30)31)25-14(27)10-24-16(28)13-7-5-9-26(13)17(29)12(20)6-4-8-23-19(21)22/h11-13,15H,3-10,20H2,1-2H3,(H,24,28)(H,25,27)(H,30,31)(H4,21,22,23).

What are the key properties of 2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoic acid?

2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoic acid has a molecular weight of 441.53 g/mol, XLogP of -1.91, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18246221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).