2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid

C17H31N7O7 — CID 18742736

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

2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 18742736) has the molecular formula C17H31N7O7 and a molecular weight of 445.48 g/mol. Its IUPAC name is 2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 18742736
• Molecular Formula: C17H31N7O7
• Molecular Weight: 445.48 g/mol
• Exact Mass: 445.23
• IUPAC Name: 2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid
• SMILES: NC(N)=NCCCC(NC(=O)C1CCCN1C(=O)C(N)CO)C(=O)NC(CO)C(=O)O
• InChI: InChI=1S/C17H31N7O7/c18-9(7-25)15(29)24-6-2-4-12(24)14(28)22-10(3-1-5-21-17(19)20)13(27)23-11(8-26)16(30)31/h9-12,25-26H,1-8,18H2,(H,22,28)(H,23,27)(H,30,31)(H4,19,20,21)
• InChIKey: NZJHWFJZYBFELS-UHFFFAOYSA-N
• XLogP: -4.60
• TPSA: 246.69 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.48
LogP ≤ 5	-4.60
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-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of 2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid (CID 18742736) is 2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid.

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

The canonical SMILES for 2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid is NC(N)=NCCCC(NC(=O)C1CCCN1C(=O)C(N)CO)C(=O)NC(CO)C(=O)O.

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

The InChIKey is NZJHWFJZYBFELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N7O7/c18-9(7-25)15(29)24-6-2-4-12(24)14(28)22-10(3-1-5-21-17(19)20)13(27)23-11(8-26)16(30)31/h9-12,25-26H,1-8,18H2,(H,22,28)(H,23,27)(H,30,31)(H4,19,20,21).

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

2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 445.48 g/mol, XLogP of -4.60, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 18742736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).