2-[[6-amino-2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]butanedioic acid

C21H39N9O8 — CID 18243128

About 2-[[6-amino-2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]butanedioic acid

2-[[6-amino-2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]butanedioic acid (PubChem CID 18243128) has the molecular formula C21H39N9O8 and a molecular weight of 545.60 g/mol. Its IUPAC name is 2-[[6-amino-2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]butanedioic acid
• PubChem CID: 18243128
• Molecular Formula: C21H39N9O8
• Molecular Weight: 545.60 g/mol
• Exact Mass: 545.29
• IUPAC Name: 2-[[6-amino-2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]butanedioic acid
• SMILES: NCCCCC(NC(=O)C(CCC(N)=O)NC(=O)C(N)CCCN=C(N)N)C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C21H39N9O8/c22-8-2-1-5-12(18(35)30-14(20(37)38)10-16(32)33)29-19(36)13(6-7-15(24)31)28-17(34)11(23)4-3-9-27-21(25)26/h11-14H,1-10,22-23H2,(H2,24,31)(H,28,34)(H,29,36)(H,30,35)(H,32,33)(H,37,38)(H4,25,26,27)
• InChIKey: VMWPRILAQIXUGI-UHFFFAOYSA-N
• XLogP: -4.22
• TPSA: 321.43 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.60
LogP ≤ 5	-4.22
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

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-[[6-amino-2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]butanedioic acid?

The IUPAC name of 2-[[6-amino-2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]butanedioic acid (CID 18243128) is 2-[[6-amino-2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]butanedioic acid.

What is the SMILES notation for 2-[[6-amino-2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]butanedioic acid?

The canonical SMILES for 2-[[6-amino-2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]butanedioic acid is NCCCCC(NC(=O)C(CCC(N)=O)NC(=O)C(N)CCCN=C(N)N)C(=O)NC(CC(=O)O)C(=O)O.

What is the InChIKey of 2-[[6-amino-2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]butanedioic acid?

The InChIKey is VMWPRILAQIXUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N9O8/c22-8-2-1-5-12(18(35)30-14(20(37)38)10-16(32)33)29-19(36)13(6-7-15(24)31)28-17(34)11(23)4-3-9-27-21(25)26/h11-14H,1-10,22-23H2,(H2,24,31)(H,28,34)(H,29,36)(H,30,35)(H,32,33)(H,37,38)(H4,25,26,27).

What are the key properties of 2-[[6-amino-2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]butanedioic acid?

2-[[6-amino-2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]butanedioic acid has a molecular weight of 545.60 g/mol, XLogP of -4.22, 20 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]butanedioic acid is sourced from PubChem (CID 18243128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).