5-[(E)-3-aminoprop-1-enyl]-N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide

C19H32ClN3O5S — CID 137488061

About 5-[(E)-3-aminoprop-1-enyl]-N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide

5-[(E)-3-aminoprop-1-enyl]-N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide (PubChem CID 137488061) has the molecular formula C19H32ClN3O5S and a molecular weight of 450.00 g/mol. Its IUPAC name is 5-[(E)-3-aminoprop-1-enyl]-N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(E)-3-aminoprop-1-enyl]-N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide
• PubChem CID: 137488061
• Molecular Formula: C19H32ClN3O5S
• Molecular Weight: 450.00 g/mol
• Exact Mass: 449.18
• IUPAC Name: 5-[(E)-3-aminoprop-1-enyl]-N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide
• SMILES: CSC1OC(C(NC(=O)C2CC=C(/C=C/CN)CCN2)C(C)Cl)C(O)C(O)C1O
• InChI: InChI=1S/C19H32ClN3O5S/c1-10(20)13(17-15(25)14(24)16(26)19(28-17)29-2)23-18(27)12-6-5-11(4-3-8-21)7-9-22-12/h3-5,10,12-17,19,22,24-26H,6-9,21H2,1-2H3,(H,23,27)/b4-3+
• InChIKey: LZUHTPUKZXMKSD-ONEGZZNKSA-N
• XLogP: -0.54
• TPSA: 137.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.00
LogP ≤ 5	-0.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-aminoprop-1-enyl]-N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide?

The IUPAC name of 5-[(E)-3-aminoprop-1-enyl]-N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide (CID 137488061) is 5-[(E)-3-aminoprop-1-enyl]-N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide.

What is the SMILES notation for 5-[(E)-3-aminoprop-1-enyl]-N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide?

The canonical SMILES for 5-[(E)-3-aminoprop-1-enyl]-N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide is CSC1OC(C(NC(=O)C2CC=C(/C=C/CN)CCN2)C(C)Cl)C(O)C(O)C1O.

What is the InChIKey of 5-[(E)-3-aminoprop-1-enyl]-N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide?

The InChIKey is LZUHTPUKZXMKSD-ONEGZZNKSA-N. The full InChI is InChI=1S/C19H32ClN3O5S/c1-10(20)13(17-15(25)14(24)16(26)19(28-17)29-2)23-18(27)12-6-5-11(4-3-8-21)7-9-22-12/h3-5,10,12-17,19,22,24-26H,6-9,21H2,1-2H3,(H,23,27)/b4-3+.

What are the key properties of 5-[(E)-3-aminoprop-1-enyl]-N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide?

5-[(E)-3-aminoprop-1-enyl]-N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide has a molecular weight of 450.00 g/mol, XLogP of -0.54, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(E)-3-aminoprop-1-enyl]-N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide is sourced from PubChem (CID 137488061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).