(2S)-1-[(2R)-6-acetamido-2-aminohexanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;sulfuric acid

C19H37N7O8S — CID 22846220

About (2S)-1-[(2R)-6-acetamido-2-aminohexanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;sulfuric acid

(2S)-1-[(2R)-6-acetamido-2-aminohexanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;sulfuric acid (PubChem CID 22846220) has the molecular formula C19H37N7O8S and a molecular weight of 523.61 g/mol. Its IUPAC name is (2S)-1-[(2R)-6-acetamido-2-aminohexanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;sulfuric acid.

Molecular Properties

• Compound Name: (2S)-1-[(2R)-6-acetamido-2-aminohexanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;sulfuric acid
• PubChem CID: 22846220
• Molecular Formula: C19H37N7O8S
• Molecular Weight: 523.61 g/mol
• Exact Mass: 523.24
• IUPAC Name: (2S)-1-[(2R)-6-acetamido-2-aminohexanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;sulfuric acid
• SMILES: CC(=O)NCCCC[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N.O=S(=O)(O)O
• InChI: InChI=1S/C19H35N7O4.H2O4S/c1-13(28)23-9-3-2-7-15(20)18(30)26-11-5-8-16(26)17(29)25-14(12-27)6-4-10-24-19(21)22;1-5(2,3)4/h12,14-16H,2-11,20H2,1H3,(H,23,28)(H,25,29)(H4,21,22,24);(H2,1,2,3,4)/t14-,15+,16-;/m0./s1
• InChIKey: GJZNHIJCHNGUNF-CLUYDPBTSA-N
• XLogP: -2.30
• TPSA: 260.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.61
LogP ≤ 5	-2.30
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-6-acetamido-2-aminohexanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;sulfuric acid?

The IUPAC name of (2S)-1-[(2R)-6-acetamido-2-aminohexanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;sulfuric acid (CID 22846220) is (2S)-1-[(2R)-6-acetamido-2-aminohexanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;sulfuric acid.

What is the SMILES notation for (2S)-1-[(2R)-6-acetamido-2-aminohexanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;sulfuric acid?

The canonical SMILES for (2S)-1-[(2R)-6-acetamido-2-aminohexanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;sulfuric acid is CC(=O)NCCCC[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N.O=S(=O)(O)O.

What is the InChIKey of (2S)-1-[(2R)-6-acetamido-2-aminohexanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;sulfuric acid?

The InChIKey is GJZNHIJCHNGUNF-CLUYDPBTSA-N. The full InChI is InChI=1S/C19H35N7O4.H2O4S/c1-13(28)23-9-3-2-7-15(20)18(30)26-11-5-8-16(26)17(29)25-14(12-27)6-4-10-24-19(21)22;1-5(2,3)4/h12,14-16H,2-11,20H2,1H3,(H,23,28)(H,25,29)(H4,21,22,24);(H2,1,2,3,4)/t14-,15+,16-;/m0./s1.

What are the key properties of (2S)-1-[(2R)-6-acetamido-2-aminohexanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;sulfuric acid?

(2S)-1-[(2R)-6-acetamido-2-aminohexanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;sulfuric acid has a molecular weight of 523.61 g/mol, XLogP of -2.30, 13 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2R)-6-acetamido-2-aminohexanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;sulfuric acid is sourced from PubChem (CID 22846220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).