2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C19H35N7O5S2 — CID 18259554

About 2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 18259554) has the molecular formula C19H35N7O5S2 and a molecular weight of 505.67 g/mol. Its IUPAC name is 2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: 2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 18259554
• Molecular Formula: C19H35N7O5S2
• Molecular Weight: 505.67 g/mol
• Exact Mass: 505.21
• IUPAC Name: 2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: CSCCC(NC(=O)C(N)CS)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C19H35N7O5S2/c1-33-9-6-12(24-15(27)11(20)10-32)17(29)26-8-3-5-14(26)16(28)25-13(18(30)31)4-2-7-23-19(21)22/h11-14,32H,2-10,20H2,1H3,(H,24,27)(H,25,28)(H,30,31)(H4,21,22,23)
• InChIKey: XBPCFGZRSOAOEB-UHFFFAOYSA-N
• XLogP: -1.90
• TPSA: 206.23 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.67
LogP ≤ 5	-1.90
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of 2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 18259554) is 2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for 2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for 2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is CSCCC(NC(=O)C(N)CS)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O.

What is the InChIKey of 2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is XBPCFGZRSOAOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N7O5S2/c1-33-9-6-12(24-15(27)11(20)10-32)17(29)26-8-3-5-14(26)16(28)25-13(18(30)31)4-2-7-23-19(21)22/h11-14,32H,2-10,20H2,1H3,(H,24,27)(H,25,28)(H,30,31)(H4,21,22,23).

What are the key properties of 2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 505.67 g/mol, XLogP of -1.90, 14 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-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 18259554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).