N-[2-[2-[2-[[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]amino]ethoxy]ethoxy]ethyl]-2-[4-[(2S)-2-cyclohexyl-2-(propanoylamino)acetyl]piperazine-1-carbonyl]-6-methoxy-1-methylindole-3-carboxamide

C52H65ClN10O8S — CID 174054227

About N-[2-[2-[2-[[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]amino]ethoxy]ethoxy]ethyl]-2-[4-[(2S)-2-cyclohexyl-2-(propanoylamino)acetyl]piperazine-1-carbonyl]-6-methoxy-1-methylindole-3-carboxamide

N-[2-[2-[2-[[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]amino]ethoxy]ethoxy]ethyl]-2-[4-[(2S)-2-cyclohexyl-2-(propanoylamino)acetyl]piperazine-1-carbonyl]-6-methoxy-1-methylindole-3-carboxamide (PubChem CID 174054227) has the molecular formula C52H65ClN10O8S and a molecular weight of 1025.67 g/mol. Its IUPAC name is N-[2-[2-[2-[[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]amino]ethoxy]ethoxy]ethyl]-2-[4-[(2S)-2-cyclohexyl-2-(propanoylamino)acetyl]piperazine-1-carbonyl]-6-methoxy-1-methylindole-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[[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]amino]ethoxy]ethoxy]ethyl]-2-[4-[(2S)-2-cyclohexyl-2-(propanoylamino)acetyl]piperazine-1-carbonyl]-6-methoxy-1-methylindole-3-carboxamide
• PubChem CID: 174054227
• Molecular Formula: C52H65ClN10O8S
• Molecular Weight: 1025.67 g/mol
• Exact Mass: 1024.44
• IUPAC Name: N-[2-[2-[2-[[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]amino]ethoxy]ethoxy]ethyl]-2-[4-[(2S)-2-cyclohexyl-2-(propanoylamino)acetyl]piperazine-1-carbonyl]-6-methoxy-1-methylindole-3-carboxamide
• SMILES: CCC(=O)N[C@H](C(=O)N1CCN(C(=O)c2c(C(=O)NCCOCCOCCNC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)c3ccc(OC)cc3n2C)CC1)C1CCCCC1
• InChI: InChI=1S/C52H65ClN10O8S/c1-7-41(64)57-46(34-11-9-8-10-12-34)50(67)61-21-23-62(24-22-61)51(68)47-44(38-18-17-37(69-6)29-40(38)60(47)5)49(66)55-20-26-71-28-27-70-25-19-54-42(65)30-39-48-59-58-33(4)63(48)52-43(31(2)32(3)72-52)45(56-39)35-13-15-36(53)16-14-35/h13-18,29,34,39,46H,7-12,19-28,30H2,1-6H3,(H,54,65)(H,55,66)(H,57,64)/t39-,46-/m0/s1
• InChIKey: VEVRSPXLALJPNF-BFISLCJDSA-N
• XLogP: 6.03
• TPSA: 203.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1025.67
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[[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]amino]ethoxy]ethoxy]ethyl]-2-[4-[(2S)-2-cyclohexyl-2-(propanoylamino)acetyl]piperazine-1-carbonyl]-6-methoxy-1-methylindole-3-carboxamide?

The IUPAC name of N-[2-[2-[2-[[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]amino]ethoxy]ethoxy]ethyl]-2-[4-[(2S)-2-cyclohexyl-2-(propanoylamino)acetyl]piperazine-1-carbonyl]-6-methoxy-1-methylindole-3-carboxamide (CID 174054227) is N-[2-[2-[2-[[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]amino]ethoxy]ethoxy]ethyl]-2-[4-[(2S)-2-cyclohexyl-2-(propanoylamino)acetyl]piperazine-1-carbonyl]-6-methoxy-1-methylindole-3-carboxamide.

What is the SMILES notation for N-[2-[2-[2-[[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]amino]ethoxy]ethoxy]ethyl]-2-[4-[(2S)-2-cyclohexyl-2-(propanoylamino)acetyl]piperazine-1-carbonyl]-6-methoxy-1-methylindole-3-carboxamide?

The canonical SMILES for N-[2-[2-[2-[[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]amino]ethoxy]ethoxy]ethyl]-2-[4-[(2S)-2-cyclohexyl-2-(propanoylamino)acetyl]piperazine-1-carbonyl]-6-methoxy-1-methylindole-3-carboxamide is CCC(=O)N[C@H](C(=O)N1CCN(C(=O)c2c(C(=O)NCCOCCOCCNC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)c3ccc(OC)cc3n2C)CC1)C1CCCCC1.

What is the InChIKey of N-[2-[2-[2-[[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]amino]ethoxy]ethoxy]ethyl]-2-[4-[(2S)-2-cyclohexyl-2-(propanoylamino)acetyl]piperazine-1-carbonyl]-6-methoxy-1-methylindole-3-carboxamide?

The InChIKey is VEVRSPXLALJPNF-BFISLCJDSA-N. The full InChI is InChI=1S/C52H65ClN10O8S/c1-7-41(64)57-46(34-11-9-8-10-12-34)50(67)61-21-23-62(24-22-61)51(68)47-44(38-18-17-37(69-6)29-40(38)60(47)5)49(66)55-20-26-71-28-27-70-25-19-54-42(65)30-39-48-59-58-33(4)63(48)52-43(31(2)32(3)72-52)45(56-39)35-13-15-36(53)16-14-35/h13-18,29,34,39,46H,7-12,19-28,30H2,1-6H3,(H,54,65)(H,55,66)(H,57,64)/t39-,46-/m0/s1.

What are the key properties of N-[2-[2-[2-[[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]amino]ethoxy]ethoxy]ethyl]-2-[4-[(2S)-2-cyclohexyl-2-(propanoylamino)acetyl]piperazine-1-carbonyl]-6-methoxy-1-methylindole-3-carboxamide?

N-[2-[2-[2-[[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]amino]ethoxy]ethoxy]ethyl]-2-[4-[(2S)-2-cyclohexyl-2-(propanoylamino)acetyl]piperazine-1-carbonyl]-6-methoxy-1-methylindole-3-carboxamide has a molecular weight of 1025.67 g/mol, XLogP of 6.03, 19 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[[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]amino]ethoxy]ethoxy]ethyl]-2-[4-[(2S)-2-cyclohexyl-2-(propanoylamino)acetyl]piperazine-1-carbonyl]-6-methoxy-1-methylindole-3-carboxamide is sourced from PubChem (CID 174054227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).