3-[(3S,6S,9R,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclohexylmethyl)-16-cyclopentyl-3,4,10,14,17,23,29,32-octamethyl-9-(2-methylpropyl)-13-(morpholine-4-carbonyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxospiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-22-yl]-N,N-dimethylpropanamide

C76H117ClF3N13O14 — CID 168737397

About 3-[(3S,6S,9R,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclohexylmethyl)-16-cyclopentyl-3,4,10,14,17,23,29,32-octamethyl-9-(2-methylpropyl)-13-(morpholine-4-carbonyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxospiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-22-yl]-N,N-dimethylpropanamide

3-[(3S,6S,9R,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclohexylmethyl)-16-cyclopentyl-3,4,10,14,17,23,29,32-octamethyl-9-(2-methylpropyl)-13-(morpholine-4-carbonyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxospiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-22-yl]-N,N-dimethylpropanamide (PubChem CID 168737397) has the molecular formula C76H117ClF3N13O14 and a molecular weight of 1529.30 g/mol. Its IUPAC name is 3-[(3S,6S,9R,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclohexylmethyl)-16-cyclopentyl-3,4,10,14,17,23,29,32-octamethyl-9-(2-methylpropyl)-13-(morpholine-4-carbonyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxospiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-22-yl]-N,N-dimethylpropanamide.

Molecular Properties

• Compound Name: 3-[(3S,6S,9R,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclohexylmethyl)-16-cyclopentyl-3,4,10,14,17,23,29,32-octamethyl-9-(2-methylpropyl)-13-(morpholine-4-carbonyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxospiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-22-yl]-N,N-dimethylpropanamide
• PubChem CID: 168737397
• Molecular Formula: C76H117ClF3N13O14
• Molecular Weight: 1529.30 g/mol
• Exact Mass: 1527.85
• IUPAC Name: 3-[(3S,6S,9R,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclohexylmethyl)-16-cyclopentyl-3,4,10,14,17,23,29,32-octamethyl-9-(2-methylpropyl)-13-(morpholine-4-carbonyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxospiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-22-yl]-N,N-dimethylpropanamide
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N2CCOCC2)N(C)C(=O)[C@H](C2CCCC2)N(C)C(=O)C2(CCCC2)NC(=O)[C@H](CCC(=O)N(C)C)N(C)C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)[C@@H]2CCN2C(=O)[C@H](C)N(C)C1=O
• InChI: InChI=1S/C76H117ClF3N13O14/c1-15-47(4)63-72(104)86(9)48(5)67(99)93-36-33-56(93)70(102)89(12)58(43-49-23-17-16-18-24-49)69(101)85(8)45-60(94)81-54(30-28-50-27-29-52(53(77)42-50)76(78,79)80)68(100)88(11)55(31-32-61(95)84(6)7)66(98)83-75(34-21-22-35-75)74(106)91(14)64(51-25-19-20-26-51)73(105)90(13)59(71(103)92-37-39-107-40-38-92)44-62(96)87(10)57(41-46(2)3)65(97)82-63/h27,29,42,46-49,51,54-59,63-64H,15-26,28,30-41,43-45H2,1-14H3,(H,81,94)(H,82,97)(H,83,98)/t47-,48-,54-,55-,56-,57+,58-,59-,63-,64-/m0/s1
• InChIKey: ZZJYGPUXNPVRMH-CSUMFAMMSA-N
• XLogP: 5.11
• TPSA: 299.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1529.30
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,6S,9R,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclohexylmethyl)-16-cyclopentyl-3,4,10,14,17,23,29,32-octamethyl-9-(2-methylpropyl)-13-(morpholine-4-carbonyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxospiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-22-yl]-N,N-dimethylpropanamide?

The IUPAC name of 3-[(3S,6S,9R,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclohexylmethyl)-16-cyclopentyl-3,4,10,14,17,23,29,32-octamethyl-9-(2-methylpropyl)-13-(morpholine-4-carbonyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxospiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-22-yl]-N,N-dimethylpropanamide (CID 168737397) is 3-[(3S,6S,9R,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclohexylmethyl)-16-cyclopentyl-3,4,10,14,17,23,29,32-octamethyl-9-(2-methylpropyl)-13-(morpholine-4-carbonyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxospiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-22-yl]-N,N-dimethylpropanamide.

What is the SMILES notation for 3-[(3S,6S,9R,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclohexylmethyl)-16-cyclopentyl-3,4,10,14,17,23,29,32-octamethyl-9-(2-methylpropyl)-13-(morpholine-4-carbonyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxospiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-22-yl]-N,N-dimethylpropanamide?

The canonical SMILES for 3-[(3S,6S,9R,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclohexylmethyl)-16-cyclopentyl-3,4,10,14,17,23,29,32-octamethyl-9-(2-methylpropyl)-13-(morpholine-4-carbonyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxospiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-22-yl]-N,N-dimethylpropanamide is CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N2CCOCC2)N(C)C(=O)[C@H](C2CCCC2)N(C)C(=O)C2(CCCC2)NC(=O)[C@H](CCC(=O)N(C)C)N(C)C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)[C@@H]2CCN2C(=O)[C@H](C)N(C)C1=O.

What is the InChIKey of 3-[(3S,6S,9R,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclohexylmethyl)-16-cyclopentyl-3,4,10,14,17,23,29,32-octamethyl-9-(2-methylpropyl)-13-(morpholine-4-carbonyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxospiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-22-yl]-N,N-dimethylpropanamide?

The InChIKey is ZZJYGPUXNPVRMH-CSUMFAMMSA-N. The full InChI is InChI=1S/C76H117ClF3N13O14/c1-15-47(4)63-72(104)86(9)48(5)67(99)93-36-33-56(93)70(102)89(12)58(43-49-23-17-16-18-24-49)69(101)85(8)45-60(94)81-54(30-28-50-27-29-52(53(77)42-50)76(78,79)80)68(100)88(11)55(31-32-61(95)84(6)7)66(98)83-75(34-21-22-35-75)74(106)91(14)64(51-25-19-20-26-51)73(105)90(13)59(71(103)92-37-39-107-40-38-92)44-62(96)87(10)57(41-46(2)3)65(97)82-63/h27,29,42,46-49,51,54-59,63-64H,15-26,28,30-41,43-45H2,1-14H3,(H,81,94)(H,82,97)(H,83,98)/t47-,48-,54-,55-,56-,57+,58-,59-,63-,64-/m0/s1.

What are the key properties of 3-[(3S,6S,9R,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclohexylmethyl)-16-cyclopentyl-3,4,10,14,17,23,29,32-octamethyl-9-(2-methylpropyl)-13-(morpholine-4-carbonyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxospiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-22-yl]-N,N-dimethylpropanamide?

3-[(3S,6S,9R,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclohexylmethyl)-16-cyclopentyl-3,4,10,14,17,23,29,32-octamethyl-9-(2-methylpropyl)-13-(morpholine-4-carbonyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxospiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-22-yl]-N,N-dimethylpropanamide has a molecular weight of 1529.30 g/mol, XLogP of 5.11, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,6S,9R,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclohexylmethyl)-16-cyclopentyl-3,4,10,14,17,23,29,32-octamethyl-9-(2-methylpropyl)-13-(morpholine-4-carbonyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxospiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-22-yl]-N,N-dimethylpropanamide is sourced from PubChem (CID 168737397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).