[(1S,2S)-1-(4-chlorophenyl)-3-[2-[2-(7,7-dioxo-7λ6-thia-2,6-diazatricyclo[4.4.1.02,4]undecan-5-yl)ethyl]-3-fluoroanilino]-3-oxo-1-(6-oxo-1H-pyridin-3-yl)propan-2-yl]carbamic acid

C31H33ClFN5O6S — CID 118373687

About [(1S,2S)-1-(4-chlorophenyl)-3-[2-[2-(7,7-dioxo-7λ6-thia-2,6-diazatricyclo[4.4.1.02,4]undecan-5-yl)ethyl]-3-fluoroanilino]-3-oxo-1-(6-oxo-1H-pyridin-3-yl)propan-2-yl]carbamic acid

[(1S,2S)-1-(4-chlorophenyl)-3-[2-[2-(7,7-dioxo-7λ6-thia-2,6-diazatricyclo[4.4.1.02,4]undecan-5-yl)ethyl]-3-fluoroanilino]-3-oxo-1-(6-oxo-1H-pyridin-3-yl)propan-2-yl]carbamic acid (PubChem CID 118373687) has the molecular formula C31H33ClFN5O6S and a molecular weight of 658.15 g/mol. Its IUPAC name is [(1S,2S)-1-(4-chlorophenyl)-3-[2-[2-(7,7-dioxo-7λ6-thia-2,6-diazatricyclo[4.4.1.02,4]undecan-5-yl)ethyl]-3-fluoroanilino]-3-oxo-1-(6-oxo-1H-pyridin-3-yl)propan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(1S,2S)-1-(4-chlorophenyl)-3-[2-[2-(7,7-dioxo-7λ6-thia-2,6-diazatricyclo[4.4.1.02,4]undecan-5-yl)ethyl]-3-fluoroanilino]-3-oxo-1-(6-oxo-1H-pyridin-3-yl)propan-2-yl]carbamic acid
• PubChem CID: 118373687
• Molecular Formula: C31H33ClFN5O6S
• Molecular Weight: 658.15 g/mol
• Exact Mass: 657.18
• IUPAC Name: [(1S,2S)-1-(4-chlorophenyl)-3-[2-[2-(7,7-dioxo-7λ6-thia-2,6-diazatricyclo[4.4.1.02,4]undecan-5-yl)ethyl]-3-fluoroanilino]-3-oxo-1-(6-oxo-1H-pyridin-3-yl)propan-2-yl]carbamic acid
• SMILES: O=C(O)N[C@H](C(=O)Nc1cccc(F)c1CCC1C2CN2C2CCCS(=O)(=O)N1C2)[C@@H](c1ccc(Cl)cc1)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C31H33ClFN5O6S/c32-20-9-6-18(7-10-20)28(19-8-13-27(39)34-15-19)29(36-31(41)42)30(40)35-24-5-1-4-23(33)22(24)11-12-25-26-17-37(26)21-3-2-14-45(43,44)38(25)16-21/h1,4-10,13,15,21,25-26,28-29,36H,2-3,11-12,14,16-17H2,(H,34,39)(H,35,40)(H,41,42)/t21?,25?,26?,28-,29-,37?/m0/s1
• InChIKey: ONXLWXPOYRAGNR-AOPLVKRGSA-N
• XLogP: 3.37
• TPSA: 151.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.15
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-(4-chlorophenyl)-3-[2-[2-(7,7-dioxo-7λ6-thia-2,6-diazatricyclo[4.4.1.02,4]undecan-5-yl)ethyl]-3-fluoroanilino]-3-oxo-1-(6-oxo-1H-pyridin-3-yl)propan-2-yl]carbamic acid?

The IUPAC name of [(1S,2S)-1-(4-chlorophenyl)-3-[2-[2-(7,7-dioxo-7λ6-thia-2,6-diazatricyclo[4.4.1.02,4]undecan-5-yl)ethyl]-3-fluoroanilino]-3-oxo-1-(6-oxo-1H-pyridin-3-yl)propan-2-yl]carbamic acid (CID 118373687) is [(1S,2S)-1-(4-chlorophenyl)-3-[2-[2-(7,7-dioxo-7λ6-thia-2,6-diazatricyclo[4.4.1.02,4]undecan-5-yl)ethyl]-3-fluoroanilino]-3-oxo-1-(6-oxo-1H-pyridin-3-yl)propan-2-yl]carbamic acid.

What is the SMILES notation for [(1S,2S)-1-(4-chlorophenyl)-3-[2-[2-(7,7-dioxo-7λ6-thia-2,6-diazatricyclo[4.4.1.02,4]undecan-5-yl)ethyl]-3-fluoroanilino]-3-oxo-1-(6-oxo-1H-pyridin-3-yl)propan-2-yl]carbamic acid?

The canonical SMILES for [(1S,2S)-1-(4-chlorophenyl)-3-[2-[2-(7,7-dioxo-7λ6-thia-2,6-diazatricyclo[4.4.1.02,4]undecan-5-yl)ethyl]-3-fluoroanilino]-3-oxo-1-(6-oxo-1H-pyridin-3-yl)propan-2-yl]carbamic acid is O=C(O)N[C@H](C(=O)Nc1cccc(F)c1CCC1C2CN2C2CCCS(=O)(=O)N1C2)[C@@H](c1ccc(Cl)cc1)c1ccc(=O)[nH]c1.

What is the InChIKey of [(1S,2S)-1-(4-chlorophenyl)-3-[2-[2-(7,7-dioxo-7λ6-thia-2,6-diazatricyclo[4.4.1.02,4]undecan-5-yl)ethyl]-3-fluoroanilino]-3-oxo-1-(6-oxo-1H-pyridin-3-yl)propan-2-yl]carbamic acid?

The InChIKey is ONXLWXPOYRAGNR-AOPLVKRGSA-N. The full InChI is InChI=1S/C31H33ClFN5O6S/c32-20-9-6-18(7-10-20)28(19-8-13-27(39)34-15-19)29(36-31(41)42)30(40)35-24-5-1-4-23(33)22(24)11-12-25-26-17-37(26)21-3-2-14-45(43,44)38(25)16-21/h1,4-10,13,15,21,25-26,28-29,36H,2-3,11-12,14,16-17H2,(H,34,39)(H,35,40)(H,41,42)/t21?,25?,26?,28-,29-,37?/m0/s1.

What are the key properties of [(1S,2S)-1-(4-chlorophenyl)-3-[2-[2-(7,7-dioxo-7λ6-thia-2,6-diazatricyclo[4.4.1.02,4]undecan-5-yl)ethyl]-3-fluoroanilino]-3-oxo-1-(6-oxo-1H-pyridin-3-yl)propan-2-yl]carbamic acid?

[(1S,2S)-1-(4-chlorophenyl)-3-[2-[2-(7,7-dioxo-7λ6-thia-2,6-diazatricyclo[4.4.1.02,4]undecan-5-yl)ethyl]-3-fluoroanilino]-3-oxo-1-(6-oxo-1H-pyridin-3-yl)propan-2-yl]carbamic acid has a molecular weight of 658.15 g/mol, XLogP of 3.37, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S)-1-(4-chlorophenyl)-3-[2-[2-(7,7-dioxo-7λ6-thia-2,6-diazatricyclo[4.4.1.02,4]undecan-5-yl)ethyl]-3-fluoroanilino]-3-oxo-1-(6-oxo-1H-pyridin-3-yl)propan-2-yl]carbamic acid is sourced from PubChem (CID 118373687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).