2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid

C19H35N7O8 — CID 22650293

About 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid

2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid (PubChem CID 22650293) has the molecular formula C19H35N7O8 and a molecular weight of 489.53 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid
• PubChem CID: 22650293
• Molecular Formula: C19H35N7O8
• Molecular Weight: 489.53 g/mol
• Exact Mass: 489.25
• IUPAC Name: 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid
• SMILES: CC(C)CC(NC(=O)C(CO)NC(=O)C(N)CCCN=C(N)N)C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C19H35N7O8/c1-9(2)6-11(16(31)25-12(18(33)34)7-14(28)29)24-17(32)13(8-27)26-15(30)10(20)4-3-5-23-19(21)22/h9-13,27H,3-8,20H2,1-2H3,(H,24,32)(H,25,31)(H,26,30)(H,28,29)(H,33,34)(H4,21,22,23)
• InChIKey: XTNKUKBEFZQOKR-UHFFFAOYSA-N
• XLogP: -3.58
• TPSA: 272.55 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.53
LogP ≤ 5	-3.58
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-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid?

The IUPAC name of 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid (CID 22650293) is 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid.

What is the SMILES notation for 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid?

The canonical SMILES for 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid is CC(C)CC(NC(=O)C(CO)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-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid?

The InChIKey is XTNKUKBEFZQOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N7O8/c1-9(2)6-11(16(31)25-12(18(33)34)7-14(28)29)24-17(32)13(8-27)26-15(30)10(20)4-3-5-23-19(21)22/h9-13,27H,3-8,20H2,1-2H3,(H,24,32)(H,25,31)(H,26,30)(H,28,29)(H,33,34)(H4,21,22,23).

What are the key properties of 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid?

2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid has a molecular weight of 489.53 g/mol, XLogP of -3.58, 16 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-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid is sourced from PubChem (CID 22650293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).