1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid

C16H29N7O6 — CID 22650244

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

1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 22650244) has the molecular formula C16H29N7O6 and a molecular weight of 415.45 g/mol. Its IUPAC name is 1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 22650244
• Molecular Formula: C16H29N7O6
• Molecular Weight: 415.45 g/mol
• Exact Mass: 415.22
• IUPAC Name: 1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
• SMILES: NC(N)=NCCCC(N)C(=O)NC(CO)C(=O)NCC(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C16H29N7O6/c17-9(3-1-5-20-16(18)19)13(26)22-10(8-24)14(27)21-7-12(25)23-6-2-4-11(23)15(28)29/h9-11,24H,1-8,17H2,(H,21,27)(H,22,26)(H,28,29)(H4,18,19,20)
• InChIKey: PECPVMFWFXHSPX-UHFFFAOYSA-N
• XLogP: -3.96
• TPSA: 226.46 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.45
LogP ≤ 5	-3.96
H-Bond Donors ≤ 5	7
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 1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid (CID 22650244) is 1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid.

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

The canonical SMILES for 1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid is NC(N)=NCCCC(N)C(=O)NC(CO)C(=O)NCC(=O)N1CCCC1C(=O)O.

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

The InChIKey is PECPVMFWFXHSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N7O6/c17-9(3-1-5-20-16(18)19)13(26)22-10(8-24)14(27)21-7-12(25)23-6-2-4-11(23)15(28)29/h9-11,24H,1-8,17H2,(H,21,27)(H,22,26)(H,28,29)(H4,18,19,20).

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

1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 415.45 g/mol, XLogP of -3.96, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 22650244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).