2-[(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]acetic acid

C73H110ClF3N12O15 — CID 168737457

About 2-[(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]acetic acid

2-[(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]acetic acid (PubChem CID 168737457) has the molecular formula C73H110ClF3N12O15 and a molecular weight of 1488.20 g/mol. Its IUPAC name is 2-[(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]acetic acid.

Molecular Properties

• Compound Name: 2-[(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]acetic acid
• PubChem CID: 168737457
• Molecular Formula: C73H110ClF3N12O15
• Molecular Weight: 1488.20 g/mol
• Exact Mass: 1486.79
• IUPAC Name: 2-[(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]acetic acid
• 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](CC(=O)O)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/C73H110ClF3N12O15/c1-13-44(4)60-69(101)82(7)45(5)64(96)89-32-29-52(89)67(99)85(10)55(39-46-21-15-14-16-22-46)66(98)81(6)42-57(90)78-51(28-26-47-25-27-49(50(74)38-47)73(75,76)77)65(97)84(9)54(41-59(92)93)63(95)80-72(30-19-20-31-72)71(103)87(12)61(48-23-17-18-24-48)70(102)86(11)56(68(100)88-33-35-104-36-34-88)40-58(91)83(8)53(37-43(2)3)62(94)79-60/h25,27,38,43-46,48,51-56,60-61H,13-24,26,28-37,39-42H2,1-12H3,(H,78,90)(H,79,94)(H,80,95)(H,92,93)/t44-,45-,51-,52-,53+,54-,55-,56-,60-,61-/m0/s1
• InChIKey: JRXHVRABRAQCMJ-LFCDOPQCSA-N
• XLogP: 4.72
• TPSA: 316.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1488.20
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[(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]acetic acid?

The IUPAC name of 2-[(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]acetic acid (CID 168737457) is 2-[(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]acetic acid.

What is the SMILES notation for 2-[(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]acetic acid?

The canonical SMILES for 2-[(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]acetic acid 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](CC(=O)O)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 2-[(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]acetic acid?

The InChIKey is JRXHVRABRAQCMJ-LFCDOPQCSA-N. The full InChI is InChI=1S/C73H110ClF3N12O15/c1-13-44(4)60-69(101)82(7)45(5)64(96)89-32-29-52(89)67(99)85(10)55(39-46-21-15-14-16-22-46)66(98)81(6)42-57(90)78-51(28-26-47-25-27-49(50(74)38-47)73(75,76)77)65(97)84(9)54(41-59(92)93)63(95)80-72(30-19-20-31-72)71(103)87(12)61(48-23-17-18-24-48)70(102)86(11)56(68(100)88-33-35-104-36-34-88)40-58(91)83(8)53(37-43(2)3)62(94)79-60/h25,27,38,43-46,48,51-56,60-61H,13-24,26,28-37,39-42H2,1-12H3,(H,78,90)(H,79,94)(H,80,95)(H,92,93)/t44-,45-,51-,52-,53+,54-,55-,56-,60-,61-/m0/s1.

What are the key properties of 2-[(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]acetic acid?

2-[(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]acetic acid has a molecular weight of 1488.20 g/mol, XLogP of 4.72, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(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]acetic acid is sourced from PubChem (CID 168737457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).