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

C21H35N9O6 — CID 18243988

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

2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid (PubChem CID 18243988) has the molecular formula C21H35N9O6 and a molecular weight of 509.57 g/mol. Its IUPAC name is 2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 18243988
• Molecular Formula: C21H35N9O6
• Molecular Weight: 509.57 g/mol
• Exact Mass: 509.27
• IUPAC Name: 2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
• SMILES: CC(O)C(NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C(N)CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C21H35N9O6/c1-11(31)16(20(35)36)29-18(33)15-5-3-7-30(15)19(34)14(8-12-9-25-10-27-12)28-17(32)13(22)4-2-6-26-21(23)24/h9-11,13-16,31H,2-8,22H2,1H3,(H,25,27)(H,28,32)(H,29,33)(H,35,36)(H4,23,24,26)
• InChIKey: GWRIKORQXHTKEY-UHFFFAOYSA-N
• XLogP: -3.24
• TPSA: 255.14 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.57
LogP ≤ 5	-3.24
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

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]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid?

The IUPAC name of 2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid (CID 18243988) is 2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid.

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

The canonical SMILES for 2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid is CC(O)C(NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C(N)CCCN=C(N)N)C(=O)O.

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

The InChIKey is GWRIKORQXHTKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N9O6/c1-11(31)16(20(35)36)29-18(33)15-5-3-7-30(15)19(34)14(8-12-9-25-10-27-12)28-17(32)13(22)4-2-6-26-21(23)24/h9-11,13-16,31H,2-8,22H2,1H3,(H,25,27)(H,28,32)(H,29,33)(H,35,36)(H4,23,24,26).

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

2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid has a molecular weight of 509.57 g/mol, XLogP of -3.24, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 18243988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).