4-[4-[[(3S,9S,12S,15S,17S,21S,30S,33S)-21-benzyl-9-[4-(dimethylamino)butyl]-12-(2,2-dimethylpropyl)-5,5-difluoro-22-methyl-2,8,11,14,20,23,29,32-octaoxo-17-phenyl-25-thia-1,7,10,13,19,22,28,31-octazapentacyclo[31.8.0.03,7.015,19.035,40]hentetraconta-35,37,39-trien-30-yl]methyl]phenyl]benzamide

C71H86F2N10O9S — CID 164617584

IUPAC4-[4-[[(3S,9S,12S,15S,17S,21S,30S,33S)-21-benzyl-9-[4-(dimethylamino)butyl]-12-(2,2-dimethylpropyl)-5,5-difluoro-22-methyl-2,8,11,14,20,23,29,32-octaoxo-17-phenyl-25-thia-1,7,10,13,19,22,28,31-octazapentacyclo[31.8.0.03,7.015,19.035,40]hentetraconta-35,37,39-trien-30-yl]methyl]phenyl]benzamide
SMILESCN(C)CCCC[C@@H]1NC(=O)[C@H](CC(C)(C)C)NC(=O)[C@@H]2C[C@@H](c3ccccc3)CN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)CSCCNC(=O)[C@H](Cc2ccc(-c3ccc(C(N)=O)cc3)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H]2CC(F)(F)CN2C1=O
InChIInChI=1S/C71H86F2N10O9S/c1-70(2,3)39-56-64(87)76-54(23-15-16-33-79(4)5)67(90)83-44-71(72,73)40-60(83)69(92)81-41-52-22-14-13-21-51(52)37-57(81)65(88)77-55(35-46-24-26-48(27-25-46)49-28-30-50(31-29-49)62(74)85)63(86)75-32-34-93-43-61(84)80(6)59(36-45-17-9-7-10-18-45)68(91)82-42-53(38-58(82)66(89)78-56)47-19-11-8-12-20-47/h7-14,17-22,24-31,53-60H,15-16,23,32-44H2,1-6H3,(H2,74,85)(H,75,86)(H,76,87)(H,77,88)(H,78,89)/t53-,54+,55+,56+,57+,58+,59+,60+/m1/s1
InChIKeyFAQPVJFPFBSWKT-ITRLQRRMSA-N
MW1293.59 g/mol
LogP6.12
Rot. Bonds13

About 4-[4-[[(3S,9S,12S,15S,17S,21S,30S,33S)-21-benzyl-9-[4-(dimethylamino)butyl]-12-(2,2-dimethylpropyl)-5,5-difluoro-22-methyl-2,8,11,14,20,23,29,32-octaoxo-17-phenyl-25-thia-1,7,10,13,19,22,28,31-octazapentacyclo[31.8.0.03,7.015,19.035,40]hentetraconta-35,37,39-trien-30-yl]methyl]phenyl]benzamide

4-[4-[[(3S,9S,12S,15S,17S,21S,30S,33S)-21-benzyl-9-[4-(dimethylamino)butyl]-12-(2,2-dimethylpropyl)-5,5-difluoro-22-methyl-2,8,11,14,20,23,29,32-octaoxo-17-phenyl-25-thia-1,7,10,13,19,22,28,31-octazapentacyclo[31.8.0.03,7.015,19.035,40]hentetraconta-35,37,39-trien-30-yl]methyl]phenyl]benzamide (PubChem CID 164617584) has the molecular formula C71H86F2N10O9S and a molecular weight of 1293.59 g/mol. Its IUPAC name is 4-[4-[[(3S,9S,12S,15S,17S,21S,30S,33S)-21-benzyl-9-[4-(dimethylamino)butyl]-12-(2,2-dimethylpropyl)-5,5-difluoro-22-methyl-2,8,11,14,20,23,29,32-octaoxo-17-phenyl-25-thia-1,7,10,13,19,22,28,31-octazapentacyclo[31.8.0.03,7.015,19.035,40]hentetraconta-35,37,39-trien-30-yl]methyl]phenyl]benzamide.

Molecular Properties

Compound Name4-[4-[[(3S,9S,12S,15S,17S,21S,30S,33S)-21-benzyl-9-[4-(dimethylamino)butyl]-12-(2,2-dimethylpropyl)-5,5-difluoro-22-methyl-2,8,11,14,20,23,29,32-octaoxo-17-phenyl-25-thia-1,7,10,13,19,22,28,31-octazapentacyclo[31.8.0.03,7.015,19.035,40]hentetraconta-35,37,39-trien-30-yl]methyl]phenyl]benzamide
PubChem CID164617584
Molecular FormulaC71H86F2N10O9S
Molecular Weight1293.59 g/mol
Exact Mass1292.63
IUPAC Name4-[4-[[(3S,9S,12S,15S,17S,21S,30S,33S)-21-benzyl-9-[4-(dimethylamino)butyl]-12-(2,2-dimethylpropyl)-5,5-difluoro-22-methyl-2,8,11,14,20,23,29,32-octaoxo-17-phenyl-25-thia-1,7,10,13,19,22,28,31-octazapentacyclo[31.8.0.03,7.015,19.035,40]hentetraconta-35,37,39-trien-30-yl]methyl]phenyl]benzamide
SMILESCN(C)CCCC[C@@H]1NC(=O)[C@H](CC(C)(C)C)NC(=O)[C@@H]2C[C@@H](c3ccccc3)CN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)CSCCNC(=O)[C@H](Cc2ccc(-c3ccc(C(N)=O)cc3)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H]2CC(F)(F)CN2C1=O
InChIInChI=1S/C71H86F2N10O9S/c1-70(2,3)39-56-64(87)76-54(23-15-16-33-79(4)5)67(90)83-44-71(72,73)40-60(83)69(92)81-41-52-22-14-13-21-51(52)37-57(81)65(88)77-55(35-46-24-26-48(27-25-46)49-28-30-50(31-29-49)62(74)85)63(86)75-32-34-93-43-61(84)80(6)59(36-45-17-9-7-10-18-45)68(91)82-42-53(38-58(82)66(89)78-56)47-19-11-8-12-20-47/h7-14,17-22,24-31,53-60H,15-16,23,32-44H2,1-6H3,(H2,74,85)(H,75,86)(H,76,87)(H,77,88)(H,78,89)/t53-,54+,55+,56+,57+,58+,59+,60+/m1/s1
InChIKeyFAQPVJFPFBSWKT-ITRLQRRMSA-N
XLogP6.12
TPSA243.97 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001293.59
LogP ≤ 56.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-[4-[[(3S,9S,12S,15S,17S,21S,30S,33S)-21-benzyl-9-[4-(dimethylamino)butyl]-12-(2,2-dimethylpropyl)-5,5-difluoro-22-methyl-2,8,11,14,20,23,29,32-octaoxo-17-phenyl-25-thia-1,7,10,13,19,22,28,31-octazapentacyclo[31.8.0.03,7.015,19.035,40]hentetraconta-35,37,39-trien-30-yl]methyl]phenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(3S,9S,12S,15S,17S,21S,30S,33S)-21-benzyl-9-[4-(dimethylamino)butyl]-12-(2,2-dimethylpropyl)-5,5-difluoro-22-methyl-2,8,11,14,20,23,29,32-octaoxo-17-phenyl-25-thia-1,7,10,13,19,22,28,31-octazapentacyclo[31.8.0.03,7.015,19.035,40]hentetraconta-35,37,39-trien-30-yl]methyl]phenyl]benzamide?
The IUPAC name of 4-[4-[[(3S,9S,12S,15S,17S,21S,30S,33S)-21-benzyl-9-[4-(dimethylamino)butyl]-12-(2,2-dimethylpropyl)-5,5-difluoro-22-methyl-2,8,11,14,20,23,29,32-octaoxo-17-phenyl-25-thia-1,7,10,13,19,22,28,31-octazapentacyclo[31.8.0.03,7.015,19.035,40]hentetraconta-35,37,39-trien-30-yl]methyl]phenyl]benzamide (CID 164617584) is 4-[4-[[(3S,9S,12S,15S,17S,21S,30S,33S)-21-benzyl-9-[4-(dimethylamino)butyl]-12-(2,2-dimethylpropyl)-5,5-difluoro-22-methyl-2,8,11,14,20,23,29,32-octaoxo-17-phenyl-25-thia-1,7,10,13,19,22,28,31-octazapentacyclo[31.8.0.03,7.015,19.035,40]hentetraconta-35,37,39-trien-30-yl]methyl]phenyl]benzamide.
What is the SMILES notation for 4-[4-[[(3S,9S,12S,15S,17S,21S,30S,33S)-21-benzyl-9-[4-(dimethylamino)butyl]-12-(2,2-dimethylpropyl)-5,5-difluoro-22-methyl-2,8,11,14,20,23,29,32-octaoxo-17-phenyl-25-thia-1,7,10,13,19,22,28,31-octazapentacyclo[31.8.0.03,7.015,19.035,40]hentetraconta-35,37,39-trien-30-yl]methyl]phenyl]benzamide?
The canonical SMILES for 4-[4-[[(3S,9S,12S,15S,17S,21S,30S,33S)-21-benzyl-9-[4-(dimethylamino)butyl]-12-(2,2-dimethylpropyl)-5,5-difluoro-22-methyl-2,8,11,14,20,23,29,32-octaoxo-17-phenyl-25-thia-1,7,10,13,19,22,28,31-octazapentacyclo[31.8.0.03,7.015,19.035,40]hentetraconta-35,37,39-trien-30-yl]methyl]phenyl]benzamide is CN(C)CCCC[C@@H]1NC(=O)[C@H](CC(C)(C)C)NC(=O)[C@@H]2C[C@@H](c3ccccc3)CN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)CSCCNC(=O)[C@H](Cc2ccc(-c3ccc(C(N)=O)cc3)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H]2CC(F)(F)CN2C1=O.
What is the InChIKey of 4-[4-[[(3S,9S,12S,15S,17S,21S,30S,33S)-21-benzyl-9-[4-(dimethylamino)butyl]-12-(2,2-dimethylpropyl)-5,5-difluoro-22-methyl-2,8,11,14,20,23,29,32-octaoxo-17-phenyl-25-thia-1,7,10,13,19,22,28,31-octazapentacyclo[31.8.0.03,7.015,19.035,40]hentetraconta-35,37,39-trien-30-yl]methyl]phenyl]benzamide?
The InChIKey is FAQPVJFPFBSWKT-ITRLQRRMSA-N. The full InChI is InChI=1S/C71H86F2N10O9S/c1-70(2,3)39-56-64(87)76-54(23-15-16-33-79(4)5)67(90)83-44-71(72,73)40-60(83)69(92)81-41-52-22-14-13-21-51(52)37-57(81)65(88)77-55(35-46-24-26-48(27-25-46)49-28-30-50(31-29-49)62(74)85)63(86)75-32-34-93-43-61(84)80(6)59(36-45-17-9-7-10-18-45)68(91)82-42-53(38-58(82)66(89)78-56)47-19-11-8-12-20-47/h7-14,17-22,24-31,53-60H,15-16,23,32-44H2,1-6H3,(H2,74,85)(H,75,86)(H,76,87)(H,77,88)(H,78,89)/t53-,54+,55+,56+,57+,58+,59+,60+/m1/s1.
What are the key properties of 4-[4-[[(3S,9S,12S,15S,17S,21S,30S,33S)-21-benzyl-9-[4-(dimethylamino)butyl]-12-(2,2-dimethylpropyl)-5,5-difluoro-22-methyl-2,8,11,14,20,23,29,32-octaoxo-17-phenyl-25-thia-1,7,10,13,19,22,28,31-octazapentacyclo[31.8.0.03,7.015,19.035,40]hentetraconta-35,37,39-trien-30-yl]methyl]phenyl]benzamide?
4-[4-[[(3S,9S,12S,15S,17S,21S,30S,33S)-21-benzyl-9-[4-(dimethylamino)butyl]-12-(2,2-dimethylpropyl)-5,5-difluoro-22-methyl-2,8,11,14,20,23,29,32-octaoxo-17-phenyl-25-thia-1,7,10,13,19,22,28,31-octazapentacyclo[31.8.0.03,7.015,19.035,40]hentetraconta-35,37,39-trien-30-yl]methyl]phenyl]benzamide has a molecular weight of 1293.59 g/mol, XLogP of 6.12, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(3S,9S,12S,15S,17S,21S,30S,33S)-21-benzyl-9-[4-(dimethylamino)butyl]-12-(2,2-dimethylpropyl)-5,5-difluoro-22-methyl-2,8,11,14,20,23,29,32-octaoxo-17-phenyl-25-thia-1,7,10,13,19,22,28,31-octazapentacyclo[31.8.0.03,7.015,19.035,40]hentetraconta-35,37,39-trien-30-yl]methyl]phenyl]benzamide is sourced from PubChem (CID 164617584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).