1-[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid

C22H35N9O5 — CID 18246245

About 1-[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18246245) has the molecular formula C22H35N9O5 and a molecular weight of 505.58 g/mol. Its IUPAC name is 1-[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 18246245
• Molecular Formula: C22H35N9O5
• Molecular Weight: 505.58 g/mol
• Exact Mass: 505.28
• IUPAC Name: 1-[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid
• SMILES: NC(N)=NCCCC(N)C(=O)N1CCCC1C(=O)NC(Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C22H35N9O5/c23-14(4-1-7-27-22(24)25)19(33)30-8-2-5-16(30)18(32)29-15(10-13-11-26-12-28-13)20(34)31-9-3-6-17(31)21(35)36/h11-12,14-17H,1-10,23H2,(H,26,28)(H,29,32)(H,35,36)(H4,24,25,27)
• InChIKey: QWDGCKVGNKBSMA-UHFFFAOYSA-N
• XLogP: -2.12
• TPSA: 226.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.58
LogP ≤ 5	-2.12
H-Bond Donors ≤ 5	6
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-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid (CID 18246245) is 1-[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid.

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

The canonical SMILES for 1-[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid is NC(N)=NCCCC(N)C(=O)N1CCCC1C(=O)NC(Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)O.

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

The InChIKey is QWDGCKVGNKBSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N9O5/c23-14(4-1-7-27-22(24)25)19(33)30-8-2-5-16(30)18(32)29-15(10-13-11-26-12-28-13)20(34)31-9-3-6-17(31)21(35)36/h11-12,14-17H,1-10,23H2,(H,26,28)(H,29,32)(H,35,36)(H4,24,25,27).

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

1-[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 505.58 g/mol, XLogP of -2.12, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18246245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).