2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid

C19H33N7O7S — CID 18246158

About 2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid

2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid (PubChem CID 18246158) has the molecular formula C19H33N7O7S and a molecular weight of 503.58 g/mol. Its IUPAC name is 2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid
• PubChem CID: 18246158
• Molecular Formula: C19H33N7O7S
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.22
• IUPAC Name: 2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid
• SMILES: NC(N)=NCCCC(N)C(=O)N1CCCC1C(=O)NC(CS)C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C19H33N7O7S/c20-10(3-1-7-23-19(21)22)17(31)26-8-2-4-13(26)16(30)25-12(9-34)15(29)24-11(18(32)33)5-6-14(27)28/h10-13,34H,1-9,20H2,(H,24,29)(H,25,30)(H,27,28)(H,32,33)(H4,21,22,23)
• InChIKey: HBIJTNVCYGXPOX-UHFFFAOYSA-N
• XLogP: -2.79
• TPSA: 243.53 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.58
LogP ≤ 5	-2.79
H-Bond Donors ≤ 5	8
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-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid?

The IUPAC name of 2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid (CID 18246158) is 2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid.

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

The canonical SMILES for 2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid is NC(N)=NCCCC(N)C(=O)N1CCCC1C(=O)NC(CS)C(=O)NC(CCC(=O)O)C(=O)O.

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

The InChIKey is HBIJTNVCYGXPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N7O7S/c20-10(3-1-7-23-19(21)22)17(31)26-8-2-4-13(26)16(30)25-12(9-34)15(29)24-11(18(32)33)5-6-14(27)28/h10-13,34H,1-9,20H2,(H,24,29)(H,25,30)(H,27,28)(H,32,33)(H4,21,22,23).

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

2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid has a molecular weight of 503.58 g/mol, XLogP of -2.79, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18246158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).