2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid

C20H35N7O7S — CID 18310922

About 2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid

2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid (PubChem CID 18310922) has the molecular formula C20H35N7O7S and a molecular weight of 517.61 g/mol. Its IUPAC name is 2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
• PubChem CID: 18310922
• Molecular Formula: C20H35N7O7S
• Molecular Weight: 517.61 g/mol
• Exact Mass: 517.23
• IUPAC Name: 2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
• SMILES: CSCCC(N)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C20H35N7O7S/c1-35-9-6-11(21)16(30)25-12(4-2-7-24-20(22)23)18(32)27-8-3-5-14(27)17(31)26-13(19(33)34)10-15(28)29/h11-14H,2-10,21H2,1H3,(H,25,30)(H,26,31)(H,28,29)(H,33,34)(H4,22,23,24)
• InChIKey: KVYFHUHVKNPKPS-UHFFFAOYSA-N
• XLogP: -2.36
• TPSA: 243.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.61
LogP ≤ 5	-2.36
H-Bond Donors ≤ 5	7
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-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid?

The IUPAC name of 2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid (CID 18310922) is 2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid.

What is the SMILES notation for 2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid?

The canonical SMILES for 2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid is CSCCC(N)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)O.

What is the InChIKey of 2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid?

The InChIKey is KVYFHUHVKNPKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N7O7S/c1-35-9-6-11(21)16(30)25-12(4-2-7-24-20(22)23)18(32)27-8-3-5-14(27)17(31)26-13(19(33)34)10-15(28)29/h11-14H,2-10,21H2,1H3,(H,25,30)(H,26,31)(H,28,29)(H,33,34)(H4,22,23,24).

What are the key properties of 2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid?

2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid has a molecular weight of 517.61 g/mol, XLogP of -2.36, 15 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid is sourced from PubChem (CID 18310922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).