2-[[2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid

C21H40N8O7 — CID 18245263

About 2-[[2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid

2-[[2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid (PubChem CID 18245263) has the molecular formula C21H40N8O7 and a molecular weight of 516.60 g/mol. Its IUPAC name is 2-[[2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
• PubChem CID: 18245263
• Molecular Formula: C21H40N8O7
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.30
• IUPAC Name: 2-[[2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
• SMILES: CC(C)C(NC(=O)C(CCCCN)NC(=O)C(N)CCCN=C(N)N)C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C21H40N8O7/c1-11(2)16(19(34)28-14(20(35)36)10-15(30)31)29-18(33)13(7-3-4-8-22)27-17(32)12(23)6-5-9-26-21(24)25/h11-14,16H,3-10,22-23H2,1-2H3,(H,27,32)(H,28,34)(H,29,33)(H,30,31)(H,35,36)(H4,24,25,26)
• InChIKey: MUAHOTMYJMWJGG-UHFFFAOYSA-N
• XLogP: -2.83
• TPSA: 278.34 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	-2.83
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-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid?

The IUPAC name of 2-[[2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid (CID 18245263) is 2-[[2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid.

What is the SMILES notation for 2-[[2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid?

The canonical SMILES for 2-[[2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid is CC(C)C(NC(=O)C(CCCCN)NC(=O)C(N)CCCN=C(N)N)C(=O)NC(CC(=O)O)C(=O)O.

What is the InChIKey of 2-[[2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid?

The InChIKey is MUAHOTMYJMWJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N8O7/c1-11(2)16(19(34)28-14(20(35)36)10-15(30)31)29-18(33)13(7-3-4-8-22)27-17(32)12(23)6-5-9-26-21(24)25/h11-14,16H,3-10,22-23H2,1-2H3,(H,27,32)(H,28,34)(H,29,33)(H,30,31)(H,35,36)(H4,24,25,26).

What are the key properties of 2-[[2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid?

2-[[2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid has a molecular weight of 516.60 g/mol, XLogP of -2.83, 18 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid is sourced from PubChem (CID 18245263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).