(E)-3-[(1S,5S,6S)-3-amino-5-[5-[(5-chloropyridine-2-carbonyl)amino]-2-fluorophenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]pent-2-enoic acid

C23H21ClF2N4O3S — CID 118866434

About (E)-3-[(1S,5S,6S)-3-amino-5-[5-[(5-chloropyridine-2-carbonyl)amino]-2-fluorophenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]pent-2-enoic acid

(E)-3-[(1S,5S,6S)-3-amino-5-[5-[(5-chloropyridine-2-carbonyl)amino]-2-fluorophenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]pent-2-enoic acid (PubChem CID 118866434) has the molecular formula C23H21ClF2N4O3S and a molecular weight of 506.96 g/mol. Its IUPAC name is (E)-3-[(1S,5S,6S)-3-amino-5-[5-[(5-chloropyridine-2-carbonyl)amino]-2-fluorophenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]pent-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[(1S,5S,6S)-3-amino-5-[5-[(5-chloropyridine-2-carbonyl)amino]-2-fluorophenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]pent-2-enoic acid
• PubChem CID: 118866434
• Molecular Formula: C23H21ClF2N4O3S
• Molecular Weight: 506.96 g/mol
• Exact Mass: 506.10
• IUPAC Name: (E)-3-[(1S,5S,6S)-3-amino-5-[5-[(5-chloropyridine-2-carbonyl)amino]-2-fluorophenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]pent-2-enoic acid
• SMILES: CC/C(=C\C(=O)O)[C@]12C[C@H]1[C@@](CF)(c1cc(NC(=O)c3ccc(Cl)cn3)ccc1F)N=C(N)S2
• InChI: InChI=1S/C23H21ClF2N4O3S/c1-2-12(7-19(31)32)23-9-18(23)22(11-25,30-21(27)34-23)15-8-14(4-5-16(15)26)29-20(33)17-6-3-13(24)10-28-17/h3-8,10,18H,2,9,11H2,1H3,(H2,27,30)(H,29,33)(H,31,32)/b12-7+/t18-,22+,23+/m0/s1
• InChIKey: SKOIRKUEMRHNBJ-AJDQALDXSA-N
• XLogP: 4.53
• TPSA: 117.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.96
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(1S,5S,6S)-3-amino-5-[5-[(5-chloropyridine-2-carbonyl)amino]-2-fluorophenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]pent-2-enoic acid?

The IUPAC name of (E)-3-[(1S,5S,6S)-3-amino-5-[5-[(5-chloropyridine-2-carbonyl)amino]-2-fluorophenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]pent-2-enoic acid (CID 118866434) is (E)-3-[(1S,5S,6S)-3-amino-5-[5-[(5-chloropyridine-2-carbonyl)amino]-2-fluorophenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]pent-2-enoic acid.

What is the SMILES notation for (E)-3-[(1S,5S,6S)-3-amino-5-[5-[(5-chloropyridine-2-carbonyl)amino]-2-fluorophenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]pent-2-enoic acid?

The canonical SMILES for (E)-3-[(1S,5S,6S)-3-amino-5-[5-[(5-chloropyridine-2-carbonyl)amino]-2-fluorophenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]pent-2-enoic acid is CC/C(=C\C(=O)O)[C@]12C[C@H]1[C@@](CF)(c1cc(NC(=O)c3ccc(Cl)cn3)ccc1F)N=C(N)S2.

What is the InChIKey of (E)-3-[(1S,5S,6S)-3-amino-5-[5-[(5-chloropyridine-2-carbonyl)amino]-2-fluorophenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]pent-2-enoic acid?

The InChIKey is SKOIRKUEMRHNBJ-AJDQALDXSA-N. The full InChI is InChI=1S/C23H21ClF2N4O3S/c1-2-12(7-19(31)32)23-9-18(23)22(11-25,30-21(27)34-23)15-8-14(4-5-16(15)26)29-20(33)17-6-3-13(24)10-28-17/h3-8,10,18H,2,9,11H2,1H3,(H2,27,30)(H,29,33)(H,31,32)/b12-7+/t18-,22+,23+/m0/s1.

What are the key properties of (E)-3-[(1S,5S,6S)-3-amino-5-[5-[(5-chloropyridine-2-carbonyl)amino]-2-fluorophenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]pent-2-enoic acid?

(E)-3-[(1S,5S,6S)-3-amino-5-[5-[(5-chloropyridine-2-carbonyl)amino]-2-fluorophenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]pent-2-enoic acid has a molecular weight of 506.96 g/mol, XLogP of 4.53, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[(1S,5S,6S)-3-amino-5-[5-[(5-chloropyridine-2-carbonyl)amino]-2-fluorophenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]pent-2-enoic acid is sourced from PubChem (CID 118866434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).