2-[[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C17H31N9O7 — CID 22654614

About 2-[[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid

2-[[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 22654614) has the molecular formula C17H31N9O7 and a molecular weight of 473.49 g/mol. Its IUPAC name is 2-[[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 22654614
• Molecular Formula: C17H31N9O7
• Molecular Weight: 473.49 g/mol
• Exact Mass: 473.23
• IUPAC Name: 2-[[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: NC(=O)CCC(NC(=O)C(N)CC(N)=O)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C17H31N9O7/c18-8(6-12(20)28)14(30)26-9(3-4-11(19)27)15(31)24-7-13(29)25-10(16(32)33)2-1-5-23-17(21)22/h8-10H,1-7,18H2,(H2,19,27)(H2,20,28)(H,24,31)(H,25,29)(H,26,30)(H,32,33)(H4,21,22,23)
• InChIKey: GOKNNSQVBHXBTQ-UHFFFAOYSA-N
• XLogP: -5.32
• TPSA: 301.20 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.49
LogP ≤ 5	-5.32
H-Bond Donors ≤ 5	9
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-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of 2-[[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 22654614) is 2-[[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for 2-[[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for 2-[[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid is NC(=O)CCC(NC(=O)C(N)CC(N)=O)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)O.

What is the InChIKey of 2-[[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is GOKNNSQVBHXBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N9O7/c18-8(6-12(20)28)14(30)26-9(3-4-11(19)27)15(31)24-7-13(29)25-10(16(32)33)2-1-5-23-17(21)22/h8-10H,1-7,18H2,(H2,19,27)(H2,20,28)(H,24,31)(H,25,29)(H,26,30)(H,32,33)(H4,21,22,23).

What are the key properties of 2-[[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

2-[[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 473.49 g/mol, XLogP of -5.32, 16 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 22654614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).