2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid

C17H32N8O7 — CID 18235002

About 2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid

2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 18235002) has the molecular formula C17H32N8O7 and a molecular weight of 460.49 g/mol. Its IUPAC name is 2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 18235002
• Molecular Formula: C17H32N8O7
• Molecular Weight: 460.49 g/mol
• Exact Mass: 460.24
• IUPAC Name: 2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid
• SMILES: CC(N)C(=O)NC(CCC(N)=O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CO)C(=O)O
• InChI: InChI=1S/C17H32N8O7/c1-8(18)13(28)23-10(4-5-12(19)27)15(30)24-9(3-2-6-22-17(20)21)14(29)25-11(7-26)16(31)32/h8-11,26H,2-7,18H2,1H3,(H2,19,27)(H,23,28)(H,24,30)(H,25,29)(H,31,32)(H4,20,21,22)
• InChIKey: NKUIPDPNVKNBJA-UHFFFAOYSA-N
• XLogP: -4.82
• TPSA: 278.34 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.49
LogP ≤ 5	-4.82
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-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of 2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid (CID 18235002) is 2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid.

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

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

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

The InChIKey is NKUIPDPNVKNBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N8O7/c1-8(18)13(28)23-10(4-5-12(19)27)15(30)24-9(3-2-6-22-17(20)21)14(29)25-11(7-26)16(31)32/h8-11,26H,2-7,18H2,1H3,(H2,19,27)(H,23,28)(H,24,30)(H,25,29)(H,31,32)(H4,20,21,22).

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

2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 460.49 g/mol, XLogP of -4.82, 15 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 18235002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).