3-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid

C18H33N7O7 — CID 22651743

About 3-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid

3-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid (PubChem CID 22651743) has the molecular formula C18H33N7O7 and a molecular weight of 459.50 g/mol. Its IUPAC name is 3-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
• PubChem CID: 22651743
• Molecular Formula: C18H33N7O7
• Molecular Weight: 459.50 g/mol
• Exact Mass: 459.24
• IUPAC Name: 3-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
• SMILES: CC(NC(=O)C(CC(=O)O)NC(=O)C(NC(=O)C(N)CCCN=C(N)N)C(C)C)C(=O)O
• InChI: InChI=1S/C18H33N7O7/c1-8(2)13(25-14(28)10(19)5-4-6-22-18(20)21)16(30)24-11(7-12(26)27)15(29)23-9(3)17(31)32/h8-11,13H,4-7,19H2,1-3H3,(H,23,29)(H,24,30)(H,25,28)(H,26,27)(H,31,32)(H4,20,21,22)
• InChIKey: DFHSPWXZPCXGEU-UHFFFAOYSA-N
• XLogP: -2.94
• TPSA: 252.32 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• 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 3-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid?

The IUPAC name of 3-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid (CID 22651743) is 3-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid.

What is the SMILES notation for 3-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid?

The canonical SMILES for 3-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid is CC(NC(=O)C(CC(=O)O)NC(=O)C(NC(=O)C(N)CCCN=C(N)N)C(C)C)C(=O)O.

What is the InChIKey of 3-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid?

The InChIKey is DFHSPWXZPCXGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N7O7/c1-8(2)13(25-14(28)10(19)5-4-6-22-18(20)21)16(30)24-11(7-12(26)27)15(29)23-9(3)17(31)32/h8-11,13H,4-7,19H2,1-3H3,(H,23,29)(H,24,30)(H,25,28)(H,26,27)(H,31,32)(H4,20,21,22).

What are the key properties of 3-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid?

3-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid has a molecular weight of 459.50 g/mol, XLogP of -2.94, 14 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 22651743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).