2-[(9S)-7-(4-chlorophenyl)-4-[[1-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]pyrrolidin-3-yl]methyl]-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]-N-cyclopentylacetamide

C47H48Cl2N10O2S2 — CID 176938181

About 2-[(9S)-7-(4-chlorophenyl)-4-[[1-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]pyrrolidin-3-yl]methyl]-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]-N-cyclopentylacetamide

2-[(9S)-7-(4-chlorophenyl)-4-[[1-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]pyrrolidin-3-yl]methyl]-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]-N-cyclopentylacetamide (PubChem CID 176938181) has the molecular formula C47H48Cl2N10O2S2 and a molecular weight of 920.01 g/mol. Its IUPAC name is 2-[(9S)-7-(4-chlorophenyl)-4-[[1-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]pyrrolidin-3-yl]methyl]-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]-N-cyclopentylacetamide.

Molecular Properties

• Compound Name: 2-[(9S)-7-(4-chlorophenyl)-4-[[1-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]pyrrolidin-3-yl]methyl]-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]-N-cyclopentylacetamide
• PubChem CID: 176938181
• Molecular Formula: C47H48Cl2N10O2S2
• Molecular Weight: 920.01 g/mol
• Exact Mass: 918.28
• IUPAC Name: 2-[(9S)-7-(4-chlorophenyl)-4-[[1-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]pyrrolidin-3-yl]methyl]-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]-N-cyclopentylacetamide
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCC(Cc3sc4c(c3C)C(c3ccc(Cl)cc3)=N[C@@H](CC(=O)NC3CCCC3)c3nnc(C)n3-4)C1)c1nnc(C)n1-2
• InChI: InChI=1S/C47H48Cl2N10O2S2/c1-24-26(3)62-46-40(24)42(30-10-14-32(48)15-11-30)52-36(45-56-53-27(4)58(45)46)22-39(61)57-19-18-29(23-57)20-37-25(2)41-43(31-12-16-33(49)17-13-31)51-35(21-38(60)50-34-8-6-7-9-34)44-55-54-28(5)59(44)47(41)63-37/h10-17,29,34-36H,6-9,18-23H2,1-5H3,(H,50,60)/t29?,35-,36-/m0/s1
• InChIKey: SGHAEGIQBCKJDO-FDDLKMSXSA-N
• XLogP: 9.53
• TPSA: 135.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	920.01
LogP ≤ 5	9.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[(9S)-7-(4-chlorophenyl)-4-[[1-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]pyrrolidin-3-yl]methyl]-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]-N-cyclopentylacetamide?

The IUPAC name of 2-[(9S)-7-(4-chlorophenyl)-4-[[1-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]pyrrolidin-3-yl]methyl]-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]-N-cyclopentylacetamide (CID 176938181) is 2-[(9S)-7-(4-chlorophenyl)-4-[[1-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]pyrrolidin-3-yl]methyl]-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]-N-cyclopentylacetamide.

What is the SMILES notation for 2-[(9S)-7-(4-chlorophenyl)-4-[[1-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]pyrrolidin-3-yl]methyl]-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]-N-cyclopentylacetamide?

The canonical SMILES for 2-[(9S)-7-(4-chlorophenyl)-4-[[1-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]pyrrolidin-3-yl]methyl]-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]-N-cyclopentylacetamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCC(Cc3sc4c(c3C)C(c3ccc(Cl)cc3)=N[C@@H](CC(=O)NC3CCCC3)c3nnc(C)n3-4)C1)c1nnc(C)n1-2.

What is the InChIKey of 2-[(9S)-7-(4-chlorophenyl)-4-[[1-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]pyrrolidin-3-yl]methyl]-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]-N-cyclopentylacetamide?

The InChIKey is SGHAEGIQBCKJDO-FDDLKMSXSA-N. The full InChI is InChI=1S/C47H48Cl2N10O2S2/c1-24-26(3)62-46-40(24)42(30-10-14-32(48)15-11-30)52-36(45-56-53-27(4)58(45)46)22-39(61)57-19-18-29(23-57)20-37-25(2)41-43(31-12-16-33(49)17-13-31)51-35(21-38(60)50-34-8-6-7-9-34)44-55-54-28(5)59(44)47(41)63-37/h10-17,29,34-36H,6-9,18-23H2,1-5H3,(H,50,60)/t29?,35-,36-/m0/s1.

What are the key properties of 2-[(9S)-7-(4-chlorophenyl)-4-[[1-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]pyrrolidin-3-yl]methyl]-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]-N-cyclopentylacetamide?

2-[(9S)-7-(4-chlorophenyl)-4-[[1-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]pyrrolidin-3-yl]methyl]-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]-N-cyclopentylacetamide has a molecular weight of 920.01 g/mol, XLogP of 9.53, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(9S)-7-(4-chlorophenyl)-4-[[1-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]pyrrolidin-3-yl]methyl]-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]-N-cyclopentylacetamide is sourced from PubChem (CID 176938181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).