2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid

C19H35N7O5 — CID 18240817

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

2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 18240817) has the molecular formula C19H35N7O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is 2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
• PubChem CID: 18240817
• Molecular Formula: C19H35N7O5
• Molecular Weight: 441.53 g/mol
• Exact Mass: 441.27
• IUPAC Name: 2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
• SMILES: CC(NC(=O)C(N)CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(C(=O)O)C(C)C
• InChI: InChI=1S/C19H35N7O5/c1-10(2)14(18(30)31)25-16(28)13-7-5-9-26(13)17(29)11(3)24-15(27)12(20)6-4-8-23-19(21)22/h10-14H,4-9,20H2,1-3H3,(H,24,27)(H,25,28)(H,30,31)(H4,21,22,23)
• InChIKey: MMGVFLSFPVECJX-UHFFFAOYSA-N
• XLogP: -1.91
• TPSA: 206.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• 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-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid?

The IUPAC name of 2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid (CID 18240817) is 2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid.

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

The canonical SMILES for 2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid is CC(NC(=O)C(N)CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(C(=O)O)C(C)C.

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

The InChIKey is MMGVFLSFPVECJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N7O5/c1-10(2)14(18(30)31)25-16(28)13-7-5-9-26(13)17(29)11(3)24-15(27)12(20)6-4-8-23-19(21)22/h10-14H,4-9,20H2,1-3H3,(H,24,27)(H,25,28)(H,30,31)(H4,21,22,23).

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

2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 441.53 g/mol, XLogP of -1.91, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18240817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).