(2S)-1-[(2R)-2-amino-6-(naphthalen-2-ylsulfonylamino)hexanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;sulfuric acid

C27H41N7O9S2 — CID 22846214

About (2S)-1-[(2R)-2-amino-6-(naphthalen-2-ylsulfonylamino)hexanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;sulfuric acid

(2S)-1-[(2R)-2-amino-6-(naphthalen-2-ylsulfonylamino)hexanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;sulfuric acid (PubChem CID 22846214) has the molecular formula C27H41N7O9S2 and a molecular weight of 671.80 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-amino-6-(naphthalen-2-ylsulfonylamino)hexanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;sulfuric acid.

Molecular Properties

• Compound Name: (2S)-1-[(2R)-2-amino-6-(naphthalen-2-ylsulfonylamino)hexanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;sulfuric acid
• PubChem CID: 22846214
• Molecular Formula: C27H41N7O9S2
• Molecular Weight: 671.80 g/mol
• Exact Mass: 671.24
• IUPAC Name: (2S)-1-[(2R)-2-amino-6-(naphthalen-2-ylsulfonylamino)hexanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;sulfuric acid
• SMILES: NC(N)=NCCC[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CCCCNS(=O)(=O)c1ccc2ccccc2c1.O=S(=O)(O)O
• InChI: InChI=1S/C27H39N7O5S.H2O4S/c28-23(10-3-4-15-32-40(38,39)22-13-12-19-7-1-2-8-20(19)17-22)26(37)34-16-6-11-24(34)25(36)33-21(18-35)9-5-14-31-27(29)30;1-5(2,3)4/h1-2,7-8,12-13,17-18,21,23-24,32H,3-6,9-11,14-16,28H2,(H,33,36)(H4,29,30,31);(H2,1,2,3,4)/t21-,23+,24-;/m0./s1
• InChIKey: HOGXMEKALNAXIZ-IRZUIDNJSA-N
• XLogP: -0.31
• TPSA: 277.67 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.80
LogP ≤ 5	-0.31
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

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)-2-amino-6-(naphthalen-2-ylsulfonylamino)hexanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;sulfuric acid?

The IUPAC name of (2S)-1-[(2R)-2-amino-6-(naphthalen-2-ylsulfonylamino)hexanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;sulfuric acid (CID 22846214) is (2S)-1-[(2R)-2-amino-6-(naphthalen-2-ylsulfonylamino)hexanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;sulfuric acid.

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

The canonical SMILES for (2S)-1-[(2R)-2-amino-6-(naphthalen-2-ylsulfonylamino)hexanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;sulfuric acid is NC(N)=NCCC[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CCCCNS(=O)(=O)c1ccc2ccccc2c1.O=S(=O)(O)O.

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

The InChIKey is HOGXMEKALNAXIZ-IRZUIDNJSA-N. The full InChI is InChI=1S/C27H39N7O5S.H2O4S/c28-23(10-3-4-15-32-40(38,39)22-13-12-19-7-1-2-8-20(19)17-22)26(37)34-16-6-11-24(34)25(36)33-21(18-35)9-5-14-31-27(29)30;1-5(2,3)4/h1-2,7-8,12-13,17-18,21,23-24,32H,3-6,9-11,14-16,28H2,(H,33,36)(H4,29,30,31);(H2,1,2,3,4)/t21-,23+,24-;/m0./s1.

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

(2S)-1-[(2R)-2-amino-6-(naphthalen-2-ylsulfonylamino)hexanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;sulfuric acid has a molecular weight of 671.80 g/mol, XLogP of -0.31, 15 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2R)-2-amino-6-(naphthalen-2-ylsulfonylamino)hexanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;sulfuric acid is sourced from PubChem (CID 22846214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).