tert-butyl N-[(1-benzylindol-4-yl)methyl]-N-[2-[[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]piperidin-4-yl]methoxy]ethyl]carbamate

C48H54ClN7O4S — CID 176845329

About tert-butyl N-[(1-benzylindol-4-yl)methyl]-N-[2-[[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]piperidin-4-yl]methoxy]ethyl]carbamate

tert-butyl N-[(1-benzylindol-4-yl)methyl]-N-[2-[[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]piperidin-4-yl]methoxy]ethyl]carbamate (PubChem CID 176845329) has the molecular formula C48H54ClN7O4S and a molecular weight of 860.53 g/mol. Its IUPAC name is tert-butyl N-[(1-benzylindol-4-yl)methyl]-N-[2-[[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]piperidin-4-yl]methoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1-benzylindol-4-yl)methyl]-N-[2-[[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]piperidin-4-yl]methoxy]ethyl]carbamate
• PubChem CID: 176845329
• Molecular Formula: C48H54ClN7O4S
• Molecular Weight: 860.53 g/mol
• Exact Mass: 859.36
• IUPAC Name: tert-butyl N-[(1-benzylindol-4-yl)methyl]-N-[2-[[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]piperidin-4-yl]methoxy]ethyl]carbamate
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCC(COCCN(Cc3cccc4c3ccn4Cc3ccccc3)C(=O)OC(C)(C)C)CC1)c1nnc(C)n1-2
• InChI: InChI=1S/C48H54ClN7O4S/c1-31-32(2)61-46-43(31)44(36-15-17-38(49)18-16-36)50-40(45-52-51-33(3)56(45)46)27-42(57)53-22-19-35(20-23-53)30-59-26-25-55(47(58)60-48(4,5)6)29-37-13-10-14-41-39(37)21-24-54(41)28-34-11-8-7-9-12-34/h7-18,21,24,35,40H,19-20,22-23,25-30H2,1-6H3/t40-/m0/s1
• InChIKey: ZKKXDHIMMPORFJ-FAIXQHPJSA-N
• XLogP: 9.89
• TPSA: 107.08 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.53
LogP ≤ 5	9.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1-benzylindol-4-yl)methyl]-N-[2-[[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]piperidin-4-yl]methoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[(1-benzylindol-4-yl)methyl]-N-[2-[[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]piperidin-4-yl]methoxy]ethyl]carbamate (CID 176845329) is tert-butyl N-[(1-benzylindol-4-yl)methyl]-N-[2-[[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]piperidin-4-yl]methoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1-benzylindol-4-yl)methyl]-N-[2-[[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]piperidin-4-yl]methoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[(1-benzylindol-4-yl)methyl]-N-[2-[[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]piperidin-4-yl]methoxy]ethyl]carbamate is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCC(COCCN(Cc3cccc4c3ccn4Cc3ccccc3)C(=O)OC(C)(C)C)CC1)c1nnc(C)n1-2.

What is the InChIKey of tert-butyl N-[(1-benzylindol-4-yl)methyl]-N-[2-[[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]piperidin-4-yl]methoxy]ethyl]carbamate?

The InChIKey is ZKKXDHIMMPORFJ-FAIXQHPJSA-N. The full InChI is InChI=1S/C48H54ClN7O4S/c1-31-32(2)61-46-43(31)44(36-15-17-38(49)18-16-36)50-40(45-52-51-33(3)56(45)46)27-42(57)53-22-19-35(20-23-53)30-59-26-25-55(47(58)60-48(4,5)6)29-37-13-10-14-41-39(37)21-24-54(41)28-34-11-8-7-9-12-34/h7-18,21,24,35,40H,19-20,22-23,25-30H2,1-6H3/t40-/m0/s1.

What are the key properties of tert-butyl N-[(1-benzylindol-4-yl)methyl]-N-[2-[[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]piperidin-4-yl]methoxy]ethyl]carbamate?

tert-butyl N-[(1-benzylindol-4-yl)methyl]-N-[2-[[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]piperidin-4-yl]methoxy]ethyl]carbamate has a molecular weight of 860.53 g/mol, XLogP of 9.89, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1-benzylindol-4-yl)methyl]-N-[2-[[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]piperidin-4-yl]methoxy]ethyl]carbamate is sourced from PubChem (CID 176845329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).