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

C18H30N8O10 — CID 18247744

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

2-[[4-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 18247744) has the molecular formula C18H30N8O10 and a molecular weight of 518.48 g/mol. Its IUPAC name is 2-[[4-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: 2-[[4-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 18247744
• Molecular Formula: C18H30N8O10
• Molecular Weight: 518.48 g/mol
• Exact Mass: 518.21
• IUPAC Name: 2-[[4-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: NC(=O)CC(NC(=O)C(CC(=O)O)NC(=O)C(N)CC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C18H30N8O10/c19-7(4-12(28)29)14(32)25-10(6-13(30)31)16(34)26-9(5-11(20)27)15(33)24-8(17(35)36)2-1-3-23-18(21)22/h7-10H,1-6,19H2,(H2,20,27)(H,24,33)(H,25,32)(H,26,34)(H,28,29)(H,30,31)(H,35,36)(H4,21,22,23)
• InChIKey: YRYQKZJSOOUBKM-UHFFFAOYSA-N
• XLogP: -5.27
• TPSA: 332.71 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.48
LogP ≤ 5	-5.27
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-[[4-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of 2-[[4-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 18247744) is 2-[[4-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

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

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

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

The InChIKey is YRYQKZJSOOUBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N8O10/c19-7(4-12(28)29)14(32)25-10(6-13(30)31)16(34)26-9(5-11(20)27)15(33)24-8(17(35)36)2-1-3-23-18(21)22/h7-10H,1-6,19H2,(H2,20,27)(H,24,33)(H,25,32)(H,26,34)(H,28,29)(H,30,31)(H,35,36)(H4,21,22,23).

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

2-[[4-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 518.48 g/mol, XLogP of -5.27, 17 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 18247744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).