2-methylpropyl 2-[(9S)-4-carbamoyl-7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate

C23H24ClN5O3S — CID 167048829

About 2-methylpropyl 2-[(9S)-4-carbamoyl-7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate

2-methylpropyl 2-[(9S)-4-carbamoyl-7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate (PubChem CID 167048829) has the molecular formula C23H24ClN5O3S and a molecular weight of 486.00 g/mol. Its IUPAC name is 2-methylpropyl 2-[(9S)-4-carbamoyl-7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate.

Molecular Properties

• Compound Name: 2-methylpropyl 2-[(9S)-4-carbamoyl-7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
• PubChem CID: 167048829
• Molecular Formula: C23H24ClN5O3S
• Molecular Weight: 486.00 g/mol
• Exact Mass: 485.13
• IUPAC Name: 2-methylpropyl 2-[(9S)-4-carbamoyl-7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
• SMILES: Cc1c(C(N)=O)sc2c1C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OCC(C)C)c1nnc(C)n1-2
• InChI: InChI=1S/C23H24ClN5O3S/c1-11(2)10-32-17(30)9-16-22-28-27-13(4)29(22)23-18(12(3)20(33-23)21(25)31)19(26-16)14-5-7-15(24)8-6-14/h5-8,11,16H,9-10H2,1-4H3,(H2,25,31)/t16-/m0/s1
• InChIKey: JEOBECCCWIHGJW-INIZCTEOSA-N
• XLogP: 4.18
• TPSA: 112.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.00
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[(9S)-4-carbamoyl-7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate?

The IUPAC name of 2-methylpropyl 2-[(9S)-4-carbamoyl-7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate (CID 167048829) is 2-methylpropyl 2-[(9S)-4-carbamoyl-7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate.

What is the SMILES notation for 2-methylpropyl 2-[(9S)-4-carbamoyl-7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate?

The canonical SMILES for 2-methylpropyl 2-[(9S)-4-carbamoyl-7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate is Cc1c(C(N)=O)sc2c1C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OCC(C)C)c1nnc(C)n1-2.

What is the InChIKey of 2-methylpropyl 2-[(9S)-4-carbamoyl-7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate?

The InChIKey is JEOBECCCWIHGJW-INIZCTEOSA-N. The full InChI is InChI=1S/C23H24ClN5O3S/c1-11(2)10-32-17(30)9-16-22-28-27-13(4)29(22)23-18(12(3)20(33-23)21(25)31)19(26-16)14-5-7-15(24)8-6-14/h5-8,11,16H,9-10H2,1-4H3,(H2,25,31)/t16-/m0/s1.

What are the key properties of 2-methylpropyl 2-[(9S)-4-carbamoyl-7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate?

2-methylpropyl 2-[(9S)-4-carbamoyl-7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate has a molecular weight of 486.00 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 2-[(9S)-4-carbamoyl-7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate is sourced from PubChem (CID 167048829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).