(3S,9S,12S,17S,20S,23S,27S,30S,39S)-20-[(2S)-butan-2-yl]-30-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-10-ethyl-N,N,7,17,18,24,28,31-octamethyl-9-[(4-methylphenyl)methyl]-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,38-undecaoxo-1,4,7,10,15,18,21,24,28,31,37-undecazatricyclo[37.3.0.012,15]dotetracontane-27-carboxamide

C72H105F5N12O12 — CID 167170123

About (3S,9S,12S,17S,20S,23S,27S,30S,39S)-20-[(2S)-butan-2-yl]-30-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-10-ethyl-N,N,7,17,18,24,28,31-octamethyl-9-[(4-methylphenyl)methyl]-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,38-undecaoxo-1,4,7,10,15,18,21,24,28,31,37-undecazatricyclo[37.3.0.012,15]dotetracontane-27-carboxamide

(3S,9S,12S,17S,20S,23S,27S,30S,39S)-20-[(2S)-butan-2-yl]-30-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-10-ethyl-N,N,7,17,18,24,28,31-octamethyl-9-[(4-methylphenyl)methyl]-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,38-undecaoxo-1,4,7,10,15,18,21,24,28,31,37-undecazatricyclo[37.3.0.012,15]dotetracontane-27-carboxamide (PubChem CID 167170123) has the molecular formula C72H105F5N12O12 and a molecular weight of 1425.69 g/mol. Its IUPAC name is (3S,9S,12S,17S,20S,23S,27S,30S,39S)-20-[(2S)-butan-2-yl]-30-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-10-ethyl-N,N,7,17,18,24,28,31-octamethyl-9-[(4-methylphenyl)methyl]-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,38-undecaoxo-1,4,7,10,15,18,21,24,28,31,37-undecazatricyclo[37.3.0.012,15]dotetracontane-27-carboxamide.

Molecular Properties

• Compound Name: (3S,9S,12S,17S,20S,23S,27S,30S,39S)-20-[(2S)-butan-2-yl]-30-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-10-ethyl-N,N,7,17,18,24,28,31-octamethyl-9-[(4-methylphenyl)methyl]-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,38-undecaoxo-1,4,7,10,15,18,21,24,28,31,37-undecazatricyclo[37.3.0.012,15]dotetracontane-27-carboxamide
• PubChem CID: 167170123
• Molecular Formula: C72H105F5N12O12
• Molecular Weight: 1425.69 g/mol
• Exact Mass: 1424.79
• IUPAC Name: (3S,9S,12S,17S,20S,23S,27S,30S,39S)-20-[(2S)-butan-2-yl]-30-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-10-ethyl-N,N,7,17,18,24,28,31-octamethyl-9-[(4-methylphenyl)methyl]-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,38-undecaoxo-1,4,7,10,15,18,21,24,28,31,37-undecazatricyclo[37.3.0.012,15]dotetracontane-27-carboxamide
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N(C)C)N(C)C(=O)[C@H](C2CCCC2)N(C)C(=O)CCCCNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCc2cc(F)c(C(F)(F)F)c(F)c2)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(C)cc2)N(CC)C(=O)[C@@H]2CCN2C(=O)[C@H](C)N(C)C1=O
• InChI: InChI=1S/C72H105F5N12O12/c1-15-44(6)61-70(100)83(11)45(7)65(95)89-35-32-53(89)69(99)87(16-2)56(39-46-28-26-43(5)27-29-46)68(98)82(10)41-57(90)79-51(31-30-47-37-49(73)60(50(74)38-47)72(75,76)77)66(96)88-34-21-24-52(88)63(93)78-33-20-19-25-58(91)86(14)62(48-22-17-18-23-48)71(101)85(13)55(67(97)81(8)9)40-59(92)84(12)54(36-42(3)4)64(94)80-61/h26-29,37-38,42,44-45,48,51-56,61-62H,15-25,30-36,39-41H2,1-14H3,(H,78,93)(H,79,90)(H,80,94)/t44-,45-,51-,52-,53-,54-,55-,56-,61-,62-/m0/s1
• InChIKey: WXQOOKZEOGFRFM-BWNZWUEXSA-N
• XLogP: 5.09
• TPSA: 270.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1425.69
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3S,9S,12S,17S,20S,23S,27S,30S,39S)-20-[(2S)-butan-2-yl]-30-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-10-ethyl-N,N,7,17,18,24,28,31-octamethyl-9-[(4-methylphenyl)methyl]-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,38-undecaoxo-1,4,7,10,15,18,21,24,28,31,37-undecazatricyclo[37.3.0.012,15]dotetracontane-27-carboxamide?

The IUPAC name of (3S,9S,12S,17S,20S,23S,27S,30S,39S)-20-[(2S)-butan-2-yl]-30-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-10-ethyl-N,N,7,17,18,24,28,31-octamethyl-9-[(4-methylphenyl)methyl]-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,38-undecaoxo-1,4,7,10,15,18,21,24,28,31,37-undecazatricyclo[37.3.0.012,15]dotetracontane-27-carboxamide (CID 167170123) is (3S,9S,12S,17S,20S,23S,27S,30S,39S)-20-[(2S)-butan-2-yl]-30-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-10-ethyl-N,N,7,17,18,24,28,31-octamethyl-9-[(4-methylphenyl)methyl]-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,38-undecaoxo-1,4,7,10,15,18,21,24,28,31,37-undecazatricyclo[37.3.0.012,15]dotetracontane-27-carboxamide.

What is the SMILES notation for (3S,9S,12S,17S,20S,23S,27S,30S,39S)-20-[(2S)-butan-2-yl]-30-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-10-ethyl-N,N,7,17,18,24,28,31-octamethyl-9-[(4-methylphenyl)methyl]-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,38-undecaoxo-1,4,7,10,15,18,21,24,28,31,37-undecazatricyclo[37.3.0.012,15]dotetracontane-27-carboxamide?

The canonical SMILES for (3S,9S,12S,17S,20S,23S,27S,30S,39S)-20-[(2S)-butan-2-yl]-30-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-10-ethyl-N,N,7,17,18,24,28,31-octamethyl-9-[(4-methylphenyl)methyl]-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,38-undecaoxo-1,4,7,10,15,18,21,24,28,31,37-undecazatricyclo[37.3.0.012,15]dotetracontane-27-carboxamide is CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N(C)C)N(C)C(=O)[C@H](C2CCCC2)N(C)C(=O)CCCCNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCc2cc(F)c(C(F)(F)F)c(F)c2)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(C)cc2)N(CC)C(=O)[C@@H]2CCN2C(=O)[C@H](C)N(C)C1=O.

What is the InChIKey of (3S,9S,12S,17S,20S,23S,27S,30S,39S)-20-[(2S)-butan-2-yl]-30-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-10-ethyl-N,N,7,17,18,24,28,31-octamethyl-9-[(4-methylphenyl)methyl]-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,38-undecaoxo-1,4,7,10,15,18,21,24,28,31,37-undecazatricyclo[37.3.0.012,15]dotetracontane-27-carboxamide?

The InChIKey is WXQOOKZEOGFRFM-BWNZWUEXSA-N. The full InChI is InChI=1S/C72H105F5N12O12/c1-15-44(6)61-70(100)83(11)45(7)65(95)89-35-32-53(89)69(99)87(16-2)56(39-46-28-26-43(5)27-29-46)68(98)82(10)41-57(90)79-51(31-30-47-37-49(73)60(50(74)38-47)72(75,76)77)66(96)88-34-21-24-52(88)63(93)78-33-20-19-25-58(91)86(14)62(48-22-17-18-23-48)71(101)85(13)55(67(97)81(8)9)40-59(92)84(12)54(36-42(3)4)64(94)80-61/h26-29,37-38,42,44-45,48,51-56,61-62H,15-25,30-36,39-41H2,1-14H3,(H,78,93)(H,79,90)(H,80,94)/t44-,45-,51-,52-,53-,54-,55-,56-,61-,62-/m0/s1.

What are the key properties of (3S,9S,12S,17S,20S,23S,27S,30S,39S)-20-[(2S)-butan-2-yl]-30-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-10-ethyl-N,N,7,17,18,24,28,31-octamethyl-9-[(4-methylphenyl)methyl]-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,38-undecaoxo-1,4,7,10,15,18,21,24,28,31,37-undecazatricyclo[37.3.0.012,15]dotetracontane-27-carboxamide?

(3S,9S,12S,17S,20S,23S,27S,30S,39S)-20-[(2S)-butan-2-yl]-30-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-10-ethyl-N,N,7,17,18,24,28,31-octamethyl-9-[(4-methylphenyl)methyl]-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,38-undecaoxo-1,4,7,10,15,18,21,24,28,31,37-undecazatricyclo[37.3.0.012,15]dotetracontane-27-carboxamide has a molecular weight of 1425.69 g/mol, XLogP of 5.09, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,12S,17S,20S,23S,27S,30S,39S)-20-[(2S)-butan-2-yl]-30-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-10-ethyl-N,N,7,17,18,24,28,31-octamethyl-9-[(4-methylphenyl)methyl]-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,38-undecaoxo-1,4,7,10,15,18,21,24,28,31,37-undecazatricyclo[37.3.0.012,15]dotetracontane-27-carboxamide is sourced from PubChem (CID 167170123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).