(2S,8S,15R,21S,24S,28S,31S,37S,39Z)-31-[(2S)-butan-2-yl]-21-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-28-ethyl-N,N,4,20,23,27,33,36-octamethyl-3,6,9,16,19,22,26,29,32,35,43-undecaoxo-2-[[4-(trifluoromethyl)phenyl]methyl]spiro[13-thia-1,4,7,10,17,20,23,27,30,33,36-undecazatricyclo[35.5.1.010,15]tritetracont-39-ene-18,1'-cyclobutane]-24-carboxamide

C71H96F8N12O12S — CID 175818784

About (2S,8S,15R,21S,24S,28S,31S,37S,39Z)-31-[(2S)-butan-2-yl]-21-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-28-ethyl-N,N,4,20,23,27,33,36-octamethyl-3,6,9,16,19,22,26,29,32,35,43-undecaoxo-2-[[4-(trifluoromethyl)phenyl]methyl]spiro[13-thia-1,4,7,10,17,20,23,27,30,33,36-undecazatricyclo[35.5.1.010,15]tritetracont-39-ene-18,1'-cyclobutane]-24-carboxamide

(2S,8S,15R,21S,24S,28S,31S,37S,39Z)-31-[(2S)-butan-2-yl]-21-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-28-ethyl-N,N,4,20,23,27,33,36-octamethyl-3,6,9,16,19,22,26,29,32,35,43-undecaoxo-2-[[4-(trifluoromethyl)phenyl]methyl]spiro[13-thia-1,4,7,10,17,20,23,27,30,33,36-undecazatricyclo[35.5.1.010,15]tritetracont-39-ene-18,1'-cyclobutane]-24-carboxamide (PubChem CID 175818784) has the molecular formula C71H96F8N12O12S and a molecular weight of 1493.67 g/mol. Its IUPAC name is (2S,8S,15R,21S,24S,28S,31S,37S,39Z)-31-[(2S)-butan-2-yl]-21-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-28-ethyl-N,N,4,20,23,27,33,36-octamethyl-3,6,9,16,19,22,26,29,32,35,43-undecaoxo-2-[[4-(trifluoromethyl)phenyl]methyl]spiro[13-thia-1,4,7,10,17,20,23,27,30,33,36-undecazatricyclo[35.5.1.010,15]tritetracont-39-ene-18,1'-cyclobutane]-24-carboxamide.

Molecular Properties

• Compound Name: (2S,8S,15R,21S,24S,28S,31S,37S,39Z)-31-[(2S)-butan-2-yl]-21-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-28-ethyl-N,N,4,20,23,27,33,36-octamethyl-3,6,9,16,19,22,26,29,32,35,43-undecaoxo-2-[[4-(trifluoromethyl)phenyl]methyl]spiro[13-thia-1,4,7,10,17,20,23,27,30,33,36-undecazatricyclo[35.5.1.010,15]tritetracont-39-ene-18,1'-cyclobutane]-24-carboxamide
• PubChem CID: 175818784
• Molecular Formula: C71H96F8N12O12S
• Molecular Weight: 1493.67 g/mol
• Exact Mass: 1492.69
• IUPAC Name: (2S,8S,15R,21S,24S,28S,31S,37S,39Z)-31-[(2S)-butan-2-yl]-21-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-28-ethyl-N,N,4,20,23,27,33,36-octamethyl-3,6,9,16,19,22,26,29,32,35,43-undecaoxo-2-[[4-(trifluoromethyl)phenyl]methyl]spiro[13-thia-1,4,7,10,17,20,23,27,30,33,36-undecazatricyclo[35.5.1.010,15]tritetracont-39-ene-18,1'-cyclobutane]-24-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]2CSCCN2C(=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)N2CC/C=C\C[C@@H](C2=O)N(C)C(=O)CN(C)C1=O
• InChI: InChI=1S/C71H96F8N12O12S/c1-12-41(3)58-66(101)85(7)39-56(94)87(9)50-22-15-14-18-31-90(65(50)100)52(36-42-23-26-45(27-24-42)70(74,75)76)64(99)84(6)38-54(92)80-48(28-25-43-34-46(72)57(47(73)35-43)71(77,78)79)62(97)91-32-33-104-40-53(91)61(96)82-69(29-19-30-69)68(103)89(11)59(44-20-16-17-21-44)67(102)88(10)51(63(98)83(4)5)37-55(93)86(8)49(13-2)60(95)81-58/h14-15,23-24,26-27,34-35,41,44,48-53,58-59H,12-13,16-22,25,28-33,36-40H2,1-11H3,(H,80,92)(H,81,95)(H,82,96)/b15-14-/t41-,48-,49-,50-,51-,52-,53-,58-,59-/m0/s1
• InChIKey: HKTVCLVNZYSHCV-SOKVWIRZSA-N
• XLogP: 5.04
• TPSA: 270.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1493.67
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,8S,15R,21S,24S,28S,31S,37S,39Z)-31-[(2S)-butan-2-yl]-21-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-28-ethyl-N,N,4,20,23,27,33,36-octamethyl-3,6,9,16,19,22,26,29,32,35,43-undecaoxo-2-[[4-(trifluoromethyl)phenyl]methyl]spiro[13-thia-1,4,7,10,17,20,23,27,30,33,36-undecazatricyclo[35.5.1.010,15]tritetracont-39-ene-18,1'-cyclobutane]-24-carboxamide?

The IUPAC name of (2S,8S,15R,21S,24S,28S,31S,37S,39Z)-31-[(2S)-butan-2-yl]-21-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-28-ethyl-N,N,4,20,23,27,33,36-octamethyl-3,6,9,16,19,22,26,29,32,35,43-undecaoxo-2-[[4-(trifluoromethyl)phenyl]methyl]spiro[13-thia-1,4,7,10,17,20,23,27,30,33,36-undecazatricyclo[35.5.1.010,15]tritetracont-39-ene-18,1'-cyclobutane]-24-carboxamide (CID 175818784) is (2S,8S,15R,21S,24S,28S,31S,37S,39Z)-31-[(2S)-butan-2-yl]-21-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-28-ethyl-N,N,4,20,23,27,33,36-octamethyl-3,6,9,16,19,22,26,29,32,35,43-undecaoxo-2-[[4-(trifluoromethyl)phenyl]methyl]spiro[13-thia-1,4,7,10,17,20,23,27,30,33,36-undecazatricyclo[35.5.1.010,15]tritetracont-39-ene-18,1'-cyclobutane]-24-carboxamide.

What is the SMILES notation for (2S,8S,15R,21S,24S,28S,31S,37S,39Z)-31-[(2S)-butan-2-yl]-21-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-28-ethyl-N,N,4,20,23,27,33,36-octamethyl-3,6,9,16,19,22,26,29,32,35,43-undecaoxo-2-[[4-(trifluoromethyl)phenyl]methyl]spiro[13-thia-1,4,7,10,17,20,23,27,30,33,36-undecazatricyclo[35.5.1.010,15]tritetracont-39-ene-18,1'-cyclobutane]-24-carboxamide?

The canonical SMILES for (2S,8S,15R,21S,24S,28S,31S,37S,39Z)-31-[(2S)-butan-2-yl]-21-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-28-ethyl-N,N,4,20,23,27,33,36-octamethyl-3,6,9,16,19,22,26,29,32,35,43-undecaoxo-2-[[4-(trifluoromethyl)phenyl]methyl]spiro[13-thia-1,4,7,10,17,20,23,27,30,33,36-undecazatricyclo[35.5.1.010,15]tritetracont-39-ene-18,1'-cyclobutane]-24-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]2CSCCN2C(=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)N2CC/C=C\C[C@@H](C2=O)N(C)C(=O)CN(C)C1=O.

What is the InChIKey of (2S,8S,15R,21S,24S,28S,31S,37S,39Z)-31-[(2S)-butan-2-yl]-21-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-28-ethyl-N,N,4,20,23,27,33,36-octamethyl-3,6,9,16,19,22,26,29,32,35,43-undecaoxo-2-[[4-(trifluoromethyl)phenyl]methyl]spiro[13-thia-1,4,7,10,17,20,23,27,30,33,36-undecazatricyclo[35.5.1.010,15]tritetracont-39-ene-18,1'-cyclobutane]-24-carboxamide?

The InChIKey is HKTVCLVNZYSHCV-SOKVWIRZSA-N. The full InChI is InChI=1S/C71H96F8N12O12S/c1-12-41(3)58-66(101)85(7)39-56(94)87(9)50-22-15-14-18-31-90(65(50)100)52(36-42-23-26-45(27-24-42)70(74,75)76)64(99)84(6)38-54(92)80-48(28-25-43-34-46(72)57(47(73)35-43)71(77,78)79)62(97)91-32-33-104-40-53(91)61(96)82-69(29-19-30-69)68(103)89(11)59(44-20-16-17-21-44)67(102)88(10)51(63(98)83(4)5)37-55(93)86(8)49(13-2)60(95)81-58/h14-15,23-24,26-27,34-35,41,44,48-53,58-59H,12-13,16-22,25,28-33,36-40H2,1-11H3,(H,80,92)(H,81,95)(H,82,96)/b15-14-/t41-,48-,49-,50-,51-,52-,53-,58-,59-/m0/s1.

What are the key properties of (2S,8S,15R,21S,24S,28S,31S,37S,39Z)-31-[(2S)-butan-2-yl]-21-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-28-ethyl-N,N,4,20,23,27,33,36-octamethyl-3,6,9,16,19,22,26,29,32,35,43-undecaoxo-2-[[4-(trifluoromethyl)phenyl]methyl]spiro[13-thia-1,4,7,10,17,20,23,27,30,33,36-undecazatricyclo[35.5.1.010,15]tritetracont-39-ene-18,1'-cyclobutane]-24-carboxamide?

(2S,8S,15R,21S,24S,28S,31S,37S,39Z)-31-[(2S)-butan-2-yl]-21-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-28-ethyl-N,N,4,20,23,27,33,36-octamethyl-3,6,9,16,19,22,26,29,32,35,43-undecaoxo-2-[[4-(trifluoromethyl)phenyl]methyl]spiro[13-thia-1,4,7,10,17,20,23,27,30,33,36-undecazatricyclo[35.5.1.010,15]tritetracont-39-ene-18,1'-cyclobutane]-24-carboxamide has a molecular weight of 1493.67 g/mol, XLogP of 5.04, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,8S,15R,21S,24S,28S,31S,37S,39Z)-31-[(2S)-butan-2-yl]-21-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-28-ethyl-N,N,4,20,23,27,33,36-octamethyl-3,6,9,16,19,22,26,29,32,35,43-undecaoxo-2-[[4-(trifluoromethyl)phenyl]methyl]spiro[13-thia-1,4,7,10,17,20,23,27,30,33,36-undecazatricyclo[35.5.1.010,15]tritetracont-39-ene-18,1'-cyclobutane]-24-carboxamide is sourced from PubChem (CID 175818784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).