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

C20H35N7O9 — CID 18241892

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

2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid (PubChem CID 18241892) has the molecular formula C20H35N7O9 and a molecular weight of 517.54 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid
• PubChem CID: 18241892
• Molecular Formula: C20H35N7O9
• Molecular Weight: 517.54 g/mol
• Exact Mass: 517.25
• IUPAC Name: 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid
• SMILES: CCC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(N)CCCN=C(N)N)C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C20H35N7O9/c1-3-9(2)15(18(34)26-12(19(35)36)8-14(30)31)27-17(33)11(7-13(28)29)25-16(32)10(21)5-4-6-24-20(22)23/h9-12,15H,3-8,21H2,1-2H3,(H,25,32)(H,26,34)(H,27,33)(H,28,29)(H,30,31)(H,35,36)(H4,22,23,24)
• InChIKey: YCWUEOHYMHKUPF-UHFFFAOYSA-N
• XLogP: -3.10
• TPSA: 289.62 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.54
LogP ≤ 5	-3.10
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-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid?

The IUPAC name of 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid (CID 18241892) is 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid.

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

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

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

The InChIKey is YCWUEOHYMHKUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N7O9/c1-3-9(2)15(18(34)26-12(19(35)36)8-14(30)31)27-17(33)11(7-13(28)29)25-16(32)10(21)5-4-6-24-20(22)23/h9-12,15H,3-8,21H2,1-2H3,(H,25,32)(H,26,34)(H,27,33)(H,28,29)(H,30,31)(H,35,36)(H4,22,23,24).

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

2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid has a molecular weight of 517.54 g/mol, XLogP of -3.10, 17 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid is sourced from PubChem (CID 18241892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).