2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid

C22H41N7O7 — CID 18244275

About 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid

2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid (PubChem CID 18244275) has the molecular formula C22H41N7O7 and a molecular weight of 515.61 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid
• PubChem CID: 18244275
• Molecular Formula: C22H41N7O7
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.31
• IUPAC Name: 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid
• SMILES: CCC(C)C(NC(=O)C(N)CCCN=C(N)N)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)O)C(C)CC
• InChI: InChI=1S/C22H41N7O7/c1-5-11(3)16(19(33)27-14(21(35)36)10-15(30)31)29-20(34)17(12(4)6-2)28-18(32)13(23)8-7-9-26-22(24)25/h11-14,16-17H,5-10,23H2,1-4H3,(H,27,33)(H,28,32)(H,29,34)(H,30,31)(H,35,36)(H4,24,25,26)
• InChIKey: LTYCEJBEXZJMMI-UHFFFAOYSA-N
• XLogP: -1.53
• TPSA: 252.32 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	-1.53
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

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-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid?

The IUPAC name of 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid (CID 18244275) is 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid.

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

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

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

The InChIKey is LTYCEJBEXZJMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N7O7/c1-5-11(3)16(19(33)27-14(21(35)36)10-15(30)31)29-20(34)17(12(4)6-2)28-18(32)13(23)8-7-9-26-22(24)25/h11-14,16-17H,5-10,23H2,1-4H3,(H,27,33)(H,28,32)(H,29,34)(H,30,31)(H,35,36)(H4,24,25,26).

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

2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid has a molecular weight of 515.61 g/mol, XLogP of -1.53, 17 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid is sourced from PubChem (CID 18244275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).