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

C18H33N7O7 — CID 18501145

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

2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid (PubChem CID 18501145) has the molecular formula C18H33N7O7 and a molecular weight of 459.50 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid
• PubChem CID: 18501145
• Molecular Formula: C18H33N7O7
• Molecular Weight: 459.50 g/mol
• Exact Mass: 459.24
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid
• SMILES: CCC(C)C(N)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C18H33N7O7/c1-3-9(2)14(19)16(30)25-10(5-4-6-22-18(20)21)15(29)23-8-12(26)24-11(17(31)32)7-13(27)28/h9-11,14H,3-8,19H2,1-2H3,(H,23,29)(H,24,26)(H,25,30)(H,27,28)(H,31,32)(H4,20,21,22)
• InChIKey: UPAFICMBLRFRRO-UHFFFAOYSA-N
• XLogP: -2.94
• TPSA: 252.32 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.50
LogP ≤ 5	-2.94
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-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid (CID 18501145) is 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid.

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

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

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

The InChIKey is UPAFICMBLRFRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N7O7/c1-3-9(2)14(19)16(30)25-10(5-4-6-22-18(20)21)15(29)23-8-12(26)24-11(17(31)32)7-13(27)28/h9-11,14H,3-8,19H2,1-2H3,(H,23,29)(H,24,26)(H,25,30)(H,27,28)(H,31,32)(H4,20,21,22).

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

2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid has a molecular weight of 459.50 g/mol, XLogP of -2.94, 15 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-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid is sourced from PubChem (CID 18501145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).