(2S,8S,12R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-12-(4,4-difluoropiperidin-1-yl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-27-ethyl-N,N,4,19,22,26,32,35-octamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracontane-17,1'-cyclobutane]-23-carboxamide

C76H117F10N13O12 — CID 177259527

About (2S,8S,12R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-12-(4,4-difluoropiperidin-1-yl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-27-ethyl-N,N,4,19,22,26,32,35-octamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracontane-17,1'-cyclobutane]-23-carboxamide

(2S,8S,12R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-12-(4,4-difluoropiperidin-1-yl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-27-ethyl-N,N,4,19,22,26,32,35-octamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracontane-17,1'-cyclobutane]-23-carboxamide (PubChem CID 177259527) has the molecular formula C76H117F10N13O12 and a molecular weight of 1594.83 g/mol. Its IUPAC name is (2S,8S,12R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-12-(4,4-difluoropiperidin-1-yl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-27-ethyl-N,N,4,19,22,26,32,35-octamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracontane-17,1'-cyclobutane]-23-carboxamide.

Molecular Properties

• Compound Name: (2S,8S,12R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-12-(4,4-difluoropiperidin-1-yl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-27-ethyl-N,N,4,19,22,26,32,35-octamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracontane-17,1'-cyclobutane]-23-carboxamide
• PubChem CID: 177259527
• Molecular Formula: C76H117F10N13O12
• Molecular Weight: 1594.83 g/mol
• Exact Mass: 1593.88
• IUPAC Name: (2S,8S,12R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-12-(4,4-difluoropiperidin-1-yl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-27-ethyl-N,N,4,19,22,26,32,35-octamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracontane-17,1'-cyclobutane]-23-carboxamide
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CC)N(C)C(=O)C[C@@H](C(=O)N(C)C)N(C)C(=O)[C@H](C2CCCC2)N(C)C(=O)C2(CCC2)NC(=O)[C@@H]2C[C@@H](N3CCC(F)(F)CC3)CN2C(=O)[C@H](CCC2CC(F)C(C(F)(F)F)C(F)C2)NC(=O)CN(C)C(=O)[C@H](CC2CCC(C(F)(F)F)CC2)N2CCCCC[C@@H](C2=O)N(C)C(=O)CN(C)C1=O
• InChI: InChI=1S/C76H117F10N13O12/c1-12-44(3)62-70(109)92(7)43-60(102)94(9)54-22-15-14-18-33-98(69(54)108)57(38-45-23-26-48(27-24-45)75(81,82)83)68(107)91(6)42-58(100)87-52(28-25-46-36-50(77)61(51(78)37-46)76(84,85)86)66(105)99-41-49(97-34-31-74(79,80)32-35-97)39-55(99)65(104)89-73(29-19-30-73)72(111)96(11)63(47-20-16-17-21-47)71(110)95(10)56(67(106)90(4)5)40-59(101)93(8)53(13-2)64(103)88-62/h44-57,61-63H,12-43H2,1-11H3,(H,87,100)(H,88,103)(H,89,104)/t44-,45?,46?,48?,49+,50?,51?,52-,53-,54-,55-,56-,57-,61?,62-,63-/m0/s1
• InChIKey: IANJSUXZTLWCBB-GKBZECDWSA-N
• XLogP: 6.63
• TPSA: 273.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1594.83
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S,8S,12R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-12-(4,4-difluoropiperidin-1-yl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-27-ethyl-N,N,4,19,22,26,32,35-octamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracontane-17,1'-cyclobutane]-23-carboxamide?

The IUPAC name of (2S,8S,12R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-12-(4,4-difluoropiperidin-1-yl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-27-ethyl-N,N,4,19,22,26,32,35-octamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracontane-17,1'-cyclobutane]-23-carboxamide (CID 177259527) is (2S,8S,12R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-12-(4,4-difluoropiperidin-1-yl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-27-ethyl-N,N,4,19,22,26,32,35-octamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracontane-17,1'-cyclobutane]-23-carboxamide.

What is the SMILES notation for (2S,8S,12R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-12-(4,4-difluoropiperidin-1-yl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-27-ethyl-N,N,4,19,22,26,32,35-octamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracontane-17,1'-cyclobutane]-23-carboxamide?

The canonical SMILES for (2S,8S,12R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-12-(4,4-difluoropiperidin-1-yl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-27-ethyl-N,N,4,19,22,26,32,35-octamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracontane-17,1'-cyclobutane]-23-carboxamide is CC[C@H](C)[C@@H]1NC(=O)[C@H](CC)N(C)C(=O)C[C@@H](C(=O)N(C)C)N(C)C(=O)[C@H](C2CCCC2)N(C)C(=O)C2(CCC2)NC(=O)[C@@H]2C[C@@H](N3CCC(F)(F)CC3)CN2C(=O)[C@H](CCC2CC(F)C(C(F)(F)F)C(F)C2)NC(=O)CN(C)C(=O)[C@H](CC2CCC(C(F)(F)F)CC2)N2CCCCC[C@@H](C2=O)N(C)C(=O)CN(C)C1=O.

What is the InChIKey of (2S,8S,12R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-12-(4,4-difluoropiperidin-1-yl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-27-ethyl-N,N,4,19,22,26,32,35-octamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracontane-17,1'-cyclobutane]-23-carboxamide?

The InChIKey is IANJSUXZTLWCBB-GKBZECDWSA-N. The full InChI is InChI=1S/C76H117F10N13O12/c1-12-44(3)62-70(109)92(7)43-60(102)94(9)54-22-15-14-18-33-98(69(54)108)57(38-45-23-26-48(27-24-45)75(81,82)83)68(107)91(6)42-58(100)87-52(28-25-46-36-50(77)61(51(78)37-46)76(84,85)86)66(105)99-41-49(97-34-31-74(79,80)32-35-97)39-55(99)65(104)89-73(29-19-30-73)72(111)96(11)63(47-20-16-17-21-47)71(110)95(10)56(67(106)90(4)5)40-59(101)93(8)53(13-2)64(103)88-62/h44-57,61-63H,12-43H2,1-11H3,(H,87,100)(H,88,103)(H,89,104)/t44-,45?,46?,48?,49+,50?,51?,52-,53-,54-,55-,56-,57-,61?,62-,63-/m0/s1.

What are the key properties of (2S,8S,12R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-12-(4,4-difluoropiperidin-1-yl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-27-ethyl-N,N,4,19,22,26,32,35-octamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracontane-17,1'-cyclobutane]-23-carboxamide?

(2S,8S,12R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-12-(4,4-difluoropiperidin-1-yl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-27-ethyl-N,N,4,19,22,26,32,35-octamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracontane-17,1'-cyclobutane]-23-carboxamide has a molecular weight of 1594.83 g/mol, XLogP of 6.63, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,8S,12R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-12-(4,4-difluoropiperidin-1-yl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-27-ethyl-N,N,4,19,22,26,32,35-octamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracontane-17,1'-cyclobutane]-23-carboxamide is sourced from PubChem (CID 177259527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).