2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid

C18H35N7O7 — CID 22650885

About 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid

2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 22650885) has the molecular formula C18H35N7O7 and a molecular weight of 461.52 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 22650885
• Molecular Formula: C18H35N7O7
• Molecular Weight: 461.52 g/mol
• Exact Mass: 461.26
• IUPAC Name: 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
• SMILES: CC(C)C(NC(=O)C(NC(=O)C(N)CCCN=C(N)N)C(C)O)C(=O)NC(CO)C(=O)O
• InChI: InChI=1S/C18H35N7O7/c1-8(2)12(15(29)23-11(7-26)17(31)32)24-16(30)13(9(3)27)25-14(28)10(19)5-4-6-22-18(20)21/h8-13,26-27H,4-7,19H2,1-3H3,(H,23,29)(H,24,30)(H,25,28)(H,31,32)(H4,20,21,22)
• InChIKey: UCJFHBSPKAHLLX-UHFFFAOYSA-N
• XLogP: -4.06
• TPSA: 255.48 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.52
LogP ≤ 5	-4.06
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

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-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid (CID 22650885) is 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid.

What is the SMILES notation for 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid?

The canonical SMILES for 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid is CC(C)C(NC(=O)C(NC(=O)C(N)CCCN=C(N)N)C(C)O)C(=O)NC(CO)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid?

The InChIKey is UCJFHBSPKAHLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N7O7/c1-8(2)12(15(29)23-11(7-26)17(31)32)24-16(30)13(9(3)27)25-14(28)10(19)5-4-6-22-18(20)21/h8-13,26-27H,4-7,19H2,1-3H3,(H,23,29)(H,24,30)(H,25,28)(H,31,32)(H4,20,21,22).

What are the key properties of 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid?

2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 461.52 g/mol, XLogP of -4.06, 14 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 22650885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).