tert-butyl 3-[[(11S,14S,17S)-22-bromo-25-chloro-16-methyl-14-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaen-17-yl]methyl]-2-methylindole-1-carboxylate

C52H70BrClN8O9S — CID 146215753

About tert-butyl 3-[[(11S,14S,17S)-22-bromo-25-chloro-16-methyl-14-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaen-17-yl]methyl]-2-methylindole-1-carboxylate

tert-butyl 3-[[(11S,14S,17S)-22-bromo-25-chloro-16-methyl-14-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaen-17-yl]methyl]-2-methylindole-1-carboxylate (PubChem CID 146215753) has the molecular formula C52H70BrClN8O9S and a molecular weight of 1098.60 g/mol. Its IUPAC name is tert-butyl 3-[[(11S,14S,17S)-22-bromo-25-chloro-16-methyl-14-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaen-17-yl]methyl]-2-methylindole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[(11S,14S,17S)-22-bromo-25-chloro-16-methyl-14-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaen-17-yl]methyl]-2-methylindole-1-carboxylate
• PubChem CID: 146215753
• Molecular Formula: C52H70BrClN8O9S
• Molecular Weight: 1098.60 g/mol
• Exact Mass: 1096.39
• IUPAC Name: tert-butyl 3-[[(11S,14S,17S)-22-bromo-25-chloro-16-methyl-14-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaen-17-yl]methyl]-2-methylindole-1-carboxylate
• SMILES: Cc1c(C[C@H]2C(=O)NCc3c(Br)ccc(Cl)c3Sc3ncccc3CN[C@@H](CCCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N2C)c2ccccc2n1C(=O)OC(C)(C)C
• InChI: InChI=1S/C52H70BrClN8O9S/c1-31-34(33-19-12-13-22-40(33)62(31)49(68)71-52(8,9)10)28-41-44(64)59-30-35-36(53)23-24-37(54)42(35)72-45-32(18-16-26-55-45)29-58-38(21-17-27-57-48(67)70-51(5,6)7)43(63)60-39(46(65)61(41)11)20-14-15-25-56-47(66)69-50(2,3)4/h12-13,16,18-19,22-24,26,38-39,41,58H,14-15,17,20-21,25,27-30H2,1-11H3,(H,56,66)(H,57,67)(H,59,64)(H,60,63)/t38-,39-,41-/m0/s1
• InChIKey: BJVOFGTWWYGQEL-IIGFPRLYSA-N
• XLogP: 9.34
• TPSA: 211.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1098.60
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(11S,14S,17S)-22-bromo-25-chloro-16-methyl-14-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaen-17-yl]methyl]-2-methylindole-1-carboxylate?

The IUPAC name of tert-butyl 3-[[(11S,14S,17S)-22-bromo-25-chloro-16-methyl-14-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaen-17-yl]methyl]-2-methylindole-1-carboxylate (CID 146215753) is tert-butyl 3-[[(11S,14S,17S)-22-bromo-25-chloro-16-methyl-14-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaen-17-yl]methyl]-2-methylindole-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[(11S,14S,17S)-22-bromo-25-chloro-16-methyl-14-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaen-17-yl]methyl]-2-methylindole-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[(11S,14S,17S)-22-bromo-25-chloro-16-methyl-14-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaen-17-yl]methyl]-2-methylindole-1-carboxylate is Cc1c(C[C@H]2C(=O)NCc3c(Br)ccc(Cl)c3Sc3ncccc3CN[C@@H](CCCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N2C)c2ccccc2n1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 3-[[(11S,14S,17S)-22-bromo-25-chloro-16-methyl-14-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaen-17-yl]methyl]-2-methylindole-1-carboxylate?

The InChIKey is BJVOFGTWWYGQEL-IIGFPRLYSA-N. The full InChI is InChI=1S/C52H70BrClN8O9S/c1-31-34(33-19-12-13-22-40(33)62(31)49(68)71-52(8,9)10)28-41-44(64)59-30-35-36(53)23-24-37(54)42(35)72-45-32(18-16-26-55-45)29-58-38(21-17-27-57-48(67)70-51(5,6)7)43(63)60-39(46(65)61(41)11)20-14-15-25-56-47(66)69-50(2,3)4/h12-13,16,18-19,22-24,26,38-39,41,58H,14-15,17,20-21,25,27-30H2,1-11H3,(H,56,66)(H,57,67)(H,59,64)(H,60,63)/t38-,39-,41-/m0/s1.

What are the key properties of tert-butyl 3-[[(11S,14S,17S)-22-bromo-25-chloro-16-methyl-14-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaen-17-yl]methyl]-2-methylindole-1-carboxylate?

tert-butyl 3-[[(11S,14S,17S)-22-bromo-25-chloro-16-methyl-14-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaen-17-yl]methyl]-2-methylindole-1-carboxylate has a molecular weight of 1098.60 g/mol, XLogP of 9.34, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[(11S,14S,17S)-22-bromo-25-chloro-16-methyl-14-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaen-17-yl]methyl]-2-methylindole-1-carboxylate is sourced from PubChem (CID 146215753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).