4-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid

C19H35N7O7 — CID 18501109

About 4-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid

4-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid (PubChem CID 18501109) has the molecular formula C19H35N7O7 and a molecular weight of 473.53 g/mol. Its IUPAC name is 4-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid
• PubChem CID: 18501109
• Molecular Formula: C19H35N7O7
• Molecular Weight: 473.53 g/mol
• Exact Mass: 473.26
• IUPAC Name: 4-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid
• SMILES: CCC(C)C(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)O
• InChI: InChI=1S/C19H35N7O7/c1-3-10(2)15(20)18(33)26-11(5-4-8-23-19(21)22)17(32)25-12(6-7-13(27)28)16(31)24-9-14(29)30/h10-12,15H,3-9,20H2,1-2H3,(H,24,31)(H,25,32)(H,26,33)(H,27,28)(H,29,30)(H4,21,22,23)
• InChIKey: FBPMLAOFETVEDB-UHFFFAOYSA-N
• XLogP: -2.55
• TPSA: 252.32 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.53
LogP ≤ 5	-2.55
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 4-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid?

The IUPAC name of 4-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid (CID 18501109) is 4-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid.

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

The canonical SMILES for 4-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid is CCC(C)C(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)O.

What is the InChIKey of 4-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid?

The InChIKey is FBPMLAOFETVEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N7O7/c1-3-10(2)15(20)18(33)26-11(5-4-8-23-19(21)22)17(32)25-12(6-7-13(27)28)16(31)24-9-14(29)30/h10-12,15H,3-9,20H2,1-2H3,(H,24,31)(H,25,32)(H,26,33)(H,27,28)(H,29,30)(H4,21,22,23).

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

4-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid has a molecular weight of 473.53 g/mol, XLogP of -2.55, 16 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid is sourced from PubChem (CID 18501109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).