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

C18H35N7O6 — CID 18501302

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

2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid (PubChem CID 18501302) has the molecular formula C18H35N7O6 and a molecular weight of 445.52 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid
• PubChem CID: 18501302
• Molecular Formula: C18H35N7O6
• Molecular Weight: 445.52 g/mol
• Exact Mass: 445.26
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid
• SMILES: CCC(C)C(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CO)C(=O)NC(C)C(=O)O
• InChI: InChI=1S/C18H35N7O6/c1-4-9(2)13(19)16(29)24-11(6-5-7-22-18(20)21)14(27)25-12(8-26)15(28)23-10(3)17(30)31/h9-13,26H,4-8,19H2,1-3H3,(H,23,28)(H,24,29)(H,25,27)(H,30,31)(H4,20,21,22)
• InChIKey: CBDIYQXULOXLTG-UHFFFAOYSA-N
• XLogP: -3.04
• TPSA: 235.25 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.52
LogP ≤ 5	-3.04
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]-3-hydroxypropanoyl]amino]propanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid (CID 18501302) is 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid.

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

The canonical SMILES for 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid is CCC(C)C(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CO)C(=O)NC(C)C(=O)O.

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

The InChIKey is CBDIYQXULOXLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N7O6/c1-4-9(2)13(19)16(29)24-11(6-5-7-22-18(20)21)14(27)25-12(8-26)15(28)23-10(3)17(30)31/h9-13,26H,4-8,19H2,1-3H3,(H,23,28)(H,24,29)(H,25,27)(H,30,31)(H4,20,21,22).

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

2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid has a molecular weight of 445.52 g/mol, XLogP of -3.04, 14 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]-3-hydroxypropanoyl]amino]propanoic acid is sourced from PubChem (CID 18501302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).