2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid

C19H35N7O7 — CID 22703644

About 2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid

2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 22703644) has the molecular formula C19H35N7O7 and a molecular weight of 473.53 g/mol. Its IUPAC name is 2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 22703644
• Molecular Formula: C19H35N7O7
• Molecular Weight: 473.53 g/mol
• Exact Mass: 473.26
• IUPAC Name: 2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: CC(C)CC(N)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C19H35N7O7/c1-9(2)7-11(20)16(30)26-13(8-14(27)28)17(31)24-10(3)15(29)25-12(18(32)33)5-4-6-23-19(21)22/h9-13H,4-8,20H2,1-3H3,(H,24,31)(H,25,29)(H,26,30)(H,27,28)(H,32,33)(H4,21,22,23)
• InChIKey: YRSSPNKSFRNMDJ-UHFFFAOYSA-N
• XLogP: -2.55
• TPSA: 252.32 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• 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 2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of 2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid (CID 22703644) is 2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for 2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for 2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid is CC(C)CC(N)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)O.

What is the InChIKey of 2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is YRSSPNKSFRNMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N7O7/c1-9(2)7-11(20)16(30)26-13(8-14(27)28)17(31)24-10(3)15(29)25-12(18(32)33)5-4-6-23-19(21)22/h9-13H,4-8,20H2,1-3H3,(H,24,31)(H,25,29)(H,26,30)(H,27,28)(H,32,33)(H4,21,22,23).

What are the key properties of 2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid?

2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 473.53 g/mol, XLogP of -2.55, 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-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 22703644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).