2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C17H29N7O10 — CID 18248002

About 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 18248002) has the molecular formula C17H29N7O10 and a molecular weight of 491.46 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 18248002
• Molecular Formula: C17H29N7O10
• Molecular Weight: 491.46 g/mol
• Exact Mass: 491.20
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: NC(N)=NCCCC(NC(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)C(N)CC(=O)O)C(=O)O
• InChI: InChI=1S/C17H29N7O10/c18-7(4-11(26)27)13(30)23-9(5-12(28)29)14(31)24-10(6-25)15(32)22-8(16(33)34)2-1-3-21-17(19)20/h7-10,25H,1-6,18H2,(H,22,32)(H,23,30)(H,24,31)(H,26,27)(H,28,29)(H,33,34)(H4,19,20,21)
• InChIKey: FOPKLEVSDAOHQA-UHFFFAOYSA-N
• XLogP: -5.15
• TPSA: 309.85 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.46
LogP ≤ 5	-5.15
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

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-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 18248002) is 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

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

The canonical SMILES for 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is NC(N)=NCCCC(NC(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)C(N)CC(=O)O)C(=O)O.

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

The InChIKey is FOPKLEVSDAOHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N7O10/c18-7(4-11(26)27)13(30)23-9(5-12(28)29)14(31)24-10(6-25)15(32)22-8(16(33)34)2-1-3-21-17(19)20/h7-10,25H,1-6,18H2,(H,22,32)(H,23,30)(H,24,31)(H,26,27)(H,28,29)(H,33,34)(H4,19,20,21).

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

2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 491.46 g/mol, XLogP of -5.15, 16 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 18248002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).