(3S,6S,9S,13S,16S,22S,25S,31S,34S)-22-[(3-bromocyclohexyl)methyl]-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3,4,9,10,14,17,23,29,32-undecamethyl-31-[(4-methylcyclohexyl)methyl]-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]-13-carboxamide

C73H119BrClF3N12O12 — CID 176840453

About (3S,6S,9S,13S,16S,22S,25S,31S,34S)-22-[(3-bromocyclohexyl)methyl]-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3,4,9,10,14,17,23,29,32-undecamethyl-31-[(4-methylcyclohexyl)methyl]-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]-13-carboxamide

(3S,6S,9S,13S,16S,22S,25S,31S,34S)-22-[(3-bromocyclohexyl)methyl]-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3,4,9,10,14,17,23,29,32-undecamethyl-31-[(4-methylcyclohexyl)methyl]-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]-13-carboxamide (PubChem CID 176840453) has the molecular formula C73H119BrClF3N12O12 and a molecular weight of 1529.18 g/mol. Its IUPAC name is (3S,6S,9S,13S,16S,22S,25S,31S,34S)-22-[(3-bromocyclohexyl)methyl]-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3,4,9,10,14,17,23,29,32-undecamethyl-31-[(4-methylcyclohexyl)methyl]-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]-13-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,9S,13S,16S,22S,25S,31S,34S)-22-[(3-bromocyclohexyl)methyl]-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3,4,9,10,14,17,23,29,32-undecamethyl-31-[(4-methylcyclohexyl)methyl]-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]-13-carboxamide
• PubChem CID: 176840453
• Molecular Formula: C73H119BrClF3N12O12
• Molecular Weight: 1529.18 g/mol
• Exact Mass: 1526.79
• IUPAC Name: (3S,6S,9S,13S,16S,22S,25S,31S,34S)-22-[(3-bromocyclohexyl)methyl]-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3,4,9,10,14,17,23,29,32-undecamethyl-31-[(4-methylcyclohexyl)methyl]-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]-13-carboxamide
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)C[C@@H](C(=O)N(C)C)N(C)C(=O)[C@H]([C@@H](C)CC)N(C)C(=O)C2(CCCC2)NC(=O)[C@H](CC2CCCC(Br)C2)N(C)C(=O)[C@H](CCC2CCC(C(F)(F)F)C(Cl)C2)NC(=O)CN(C)C(=O)[C@H](CC2CCC(C)CC2)N(C)C(=O)[C@@H]2CCN2C(=O)[C@H](C)N(C)C1=O
• InChI: InChI=1S/C73H119BrClF3N12O12/c1-17-43(4)60-69(100)85(12)46(7)64(95)90-35-32-54(90)68(99)87(14)56(38-48-26-24-42(3)25-27-48)67(98)83(10)41-58(91)79-53(31-29-47-28-30-51(52(75)37-47)73(76,77)78)65(96)86(13)55(39-49-22-21-23-50(74)36-49)63(94)81-72(33-19-20-34-72)71(102)89(16)61(44(5)18-2)70(101)88(15)57(66(97)82(8)9)40-59(92)84(11)45(6)62(93)80-60/h42-57,60-61H,17-41H2,1-16H3,(H,79,91)(H,80,93)(H,81,94)/t42?,43-,44-,45-,46-,47?,48?,49?,50?,51?,52?,53-,54-,55-,56-,57-,60-,61-/m0/s1
• InChIKey: USYXGSLWGAEWEF-ARXIZMJKSA-N
• XLogP: 6.96
• TPSA: 270.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1529.18
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,13S,16S,22S,25S,31S,34S)-22-[(3-bromocyclohexyl)methyl]-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3,4,9,10,14,17,23,29,32-undecamethyl-31-[(4-methylcyclohexyl)methyl]-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]-13-carboxamide?

The IUPAC name of (3S,6S,9S,13S,16S,22S,25S,31S,34S)-22-[(3-bromocyclohexyl)methyl]-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3,4,9,10,14,17,23,29,32-undecamethyl-31-[(4-methylcyclohexyl)methyl]-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]-13-carboxamide (CID 176840453) is (3S,6S,9S,13S,16S,22S,25S,31S,34S)-22-[(3-bromocyclohexyl)methyl]-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3,4,9,10,14,17,23,29,32-undecamethyl-31-[(4-methylcyclohexyl)methyl]-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]-13-carboxamide.

What is the SMILES notation for (3S,6S,9S,13S,16S,22S,25S,31S,34S)-22-[(3-bromocyclohexyl)methyl]-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3,4,9,10,14,17,23,29,32-undecamethyl-31-[(4-methylcyclohexyl)methyl]-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]-13-carboxamide?

The canonical SMILES for (3S,6S,9S,13S,16S,22S,25S,31S,34S)-22-[(3-bromocyclohexyl)methyl]-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3,4,9,10,14,17,23,29,32-undecamethyl-31-[(4-methylcyclohexyl)methyl]-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]-13-carboxamide is CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)C[C@@H](C(=O)N(C)C)N(C)C(=O)[C@H]([C@@H](C)CC)N(C)C(=O)C2(CCCC2)NC(=O)[C@H](CC2CCCC(Br)C2)N(C)C(=O)[C@H](CCC2CCC(C(F)(F)F)C(Cl)C2)NC(=O)CN(C)C(=O)[C@H](CC2CCC(C)CC2)N(C)C(=O)[C@@H]2CCN2C(=O)[C@H](C)N(C)C1=O.

What is the InChIKey of (3S,6S,9S,13S,16S,22S,25S,31S,34S)-22-[(3-bromocyclohexyl)methyl]-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3,4,9,10,14,17,23,29,32-undecamethyl-31-[(4-methylcyclohexyl)methyl]-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]-13-carboxamide?

The InChIKey is USYXGSLWGAEWEF-ARXIZMJKSA-N. The full InChI is InChI=1S/C73H119BrClF3N12O12/c1-17-43(4)60-69(100)85(12)46(7)64(95)90-35-32-54(90)68(99)87(14)56(38-48-26-24-42(3)25-27-48)67(98)83(10)41-58(91)79-53(31-29-47-28-30-51(52(75)37-47)73(76,77)78)65(96)86(13)55(39-49-22-21-23-50(74)36-49)63(94)81-72(33-19-20-34-72)71(102)89(16)61(44(5)18-2)70(101)88(15)57(66(97)82(8)9)40-59(92)84(11)45(6)62(93)80-60/h42-57,60-61H,17-41H2,1-16H3,(H,79,91)(H,80,93)(H,81,94)/t42?,43-,44-,45-,46-,47?,48?,49?,50?,51?,52?,53-,54-,55-,56-,57-,60-,61-/m0/s1.

What are the key properties of (3S,6S,9S,13S,16S,22S,25S,31S,34S)-22-[(3-bromocyclohexyl)methyl]-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3,4,9,10,14,17,23,29,32-undecamethyl-31-[(4-methylcyclohexyl)methyl]-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]-13-carboxamide?

(3S,6S,9S,13S,16S,22S,25S,31S,34S)-22-[(3-bromocyclohexyl)methyl]-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3,4,9,10,14,17,23,29,32-undecamethyl-31-[(4-methylcyclohexyl)methyl]-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]-13-carboxamide has a molecular weight of 1529.18 g/mol, XLogP of 6.96, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,13S,16S,22S,25S,31S,34S)-22-[(3-bromocyclohexyl)methyl]-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3,4,9,10,14,17,23,29,32-undecamethyl-31-[(4-methylcyclohexyl)methyl]-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]-13-carboxamide is sourced from PubChem (CID 176840453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).