(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-methylamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid

C18H35N9O4 — CID 175813572

About (2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-methylamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-methylamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 175813572) has the molecular formula C18H35N9O4 and a molecular weight of 441.54 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-methylamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-methylamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 175813572
• Molecular Formula: C18H35N9O4
• Molecular Weight: 441.54 g/mol
• Exact Mass: 441.28
• IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-methylamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CN(C(=O)[C@@H](N)CCCN=C(N)N)[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C18H35N9O4/c1-26(14(28)11(19)5-2-8-24-17(20)21)12(6-3-9-25-18(22)23)15(29)27-10-4-7-13(27)16(30)31/h11-13H,2-10,19H2,1H3,(H,30,31)(H4,20,21,24)(H4,22,23,25)/t11-,12-,13-/m0/s1
• InChIKey: SEEBZXCIJKNCIN-AVGNSLFASA-N
• XLogP: -2.68
• TPSA: 232.74 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	441.54
LogP ≤ 5	-2.68
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 (2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-methylamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-methylamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid (CID 175813572) is (2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-methylamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-methylamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-methylamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid is CN(C(=O)[C@@H](N)CCCN=C(N)N)[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)O.

What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-methylamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is SEEBZXCIJKNCIN-AVGNSLFASA-N. The full InChI is InChI=1S/C18H35N9O4/c1-26(14(28)11(19)5-2-8-24-17(20)21)12(6-3-9-25-18(22)23)15(29)27-10-4-7-13(27)16(30)31/h11-13H,2-10,19H2,1H3,(H,30,31)(H4,20,21,24)(H4,22,23,25)/t11-,12-,13-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-methylamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-methylamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 441.54 g/mol, XLogP of -2.68, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-methylamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 175813572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).