(3S,6S,9S,13S,16S,22R,25S,31S)-22-benzyl-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N,3,4,9,10,14,17,23,29,32-undecamethyl-31-[(4-methylphenyl)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

C73H102ClF3N12O12 — CID 171918154

About (3S,6S,9S,13S,16S,22R,25S,31S)-22-benzyl-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N,3,4,9,10,14,17,23,29,32-undecamethyl-31-[(4-methylphenyl)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,22R,25S,31S)-22-benzyl-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N,3,4,9,10,14,17,23,29,32-undecamethyl-31-[(4-methylphenyl)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 171918154) has the molecular formula C73H102ClF3N12O12 and a molecular weight of 1432.14 g/mol. Its IUPAC name is (3S,6S,9S,13S,16S,22R,25S,31S)-22-benzyl-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N,3,4,9,10,14,17,23,29,32-undecamethyl-31-[(4-methylphenyl)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,22R,25S,31S)-22-benzyl-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N,3,4,9,10,14,17,23,29,32-undecamethyl-31-[(4-methylphenyl)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: 171918154
• Molecular Formula: C73H102ClF3N12O12
• Molecular Weight: 1432.14 g/mol
• Exact Mass: 1430.74
• IUPAC Name: (3S,6S,9S,13S,16S,22R,25S,31S)-22-benzyl-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N,3,4,9,10,14,17,23,29,32-undecamethyl-31-[(4-methylphenyl)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](Cc2ccccc2)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)C2CCN2C(=O)[C@H](C)N(C)C1=O
• InChI: InChI=1S/C73H102ClF3N12O12/c1-17-44(4)60-69(99)84(12)47(7)64(94)89-37-34-54(89)68(98)86(14)56(40-50-28-26-43(3)27-29-50)67(97)82(10)42-58(90)78-53(33-31-49-30-32-51(52(74)38-49)73(75,76)77)65(95)85(13)55(39-48-24-20-19-21-25-48)63(93)80-72(35-22-23-36-72)71(101)88(16)61(45(5)18-2)70(100)87(15)57(66(96)81(8)9)41-59(91)83(11)46(6)62(92)79-60/h19-21,24-30,32,38,44-47,53-57,60-61H,17-18,22-23,31,33-37,39-42H2,1-16H3,(H,78,90)(H,79,92)(H,80,93)/t44-,45-,46-,47-,53-,54?,55+,56-,57-,60-,61-/m0/s1
• InChIKey: PKWPCLYYYFQRFC-VRKWITKHSA-N
• XLogP: 5.13
• TPSA: 270.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1432.14
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,13S,16S,22R,25S,31S)-22-benzyl-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N,3,4,9,10,14,17,23,29,32-undecamethyl-31-[(4-methylphenyl)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,22R,25S,31S)-22-benzyl-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N,3,4,9,10,14,17,23,29,32-undecamethyl-31-[(4-methylphenyl)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 171918154) is (3S,6S,9S,13S,16S,22R,25S,31S)-22-benzyl-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N,3,4,9,10,14,17,23,29,32-undecamethyl-31-[(4-methylphenyl)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,22R,25S,31S)-22-benzyl-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N,3,4,9,10,14,17,23,29,32-undecamethyl-31-[(4-methylphenyl)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,22R,25S,31S)-22-benzyl-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N,3,4,9,10,14,17,23,29,32-undecamethyl-31-[(4-methylphenyl)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](Cc2ccccc2)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)C2CCN2C(=O)[C@H](C)N(C)C1=O.

What is the InChIKey of (3S,6S,9S,13S,16S,22R,25S,31S)-22-benzyl-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N,3,4,9,10,14,17,23,29,32-undecamethyl-31-[(4-methylphenyl)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 PKWPCLYYYFQRFC-VRKWITKHSA-N. The full InChI is InChI=1S/C73H102ClF3N12O12/c1-17-44(4)60-69(99)84(12)47(7)64(94)89-37-34-54(89)68(98)86(14)56(40-50-28-26-43(3)27-29-50)67(97)82(10)42-58(90)78-53(33-31-49-30-32-51(52(74)38-49)73(75,76)77)65(95)85(13)55(39-48-24-20-19-21-25-48)63(93)80-72(35-22-23-36-72)71(101)88(16)61(45(5)18-2)70(100)87(15)57(66(96)81(8)9)41-59(91)83(11)46(6)62(92)79-60/h19-21,24-30,32,38,44-47,53-57,60-61H,17-18,22-23,31,33-37,39-42H2,1-16H3,(H,78,90)(H,79,92)(H,80,93)/t44-,45-,46-,47-,53-,54?,55+,56-,57-,60-,61-/m0/s1.

What are the key properties of (3S,6S,9S,13S,16S,22R,25S,31S)-22-benzyl-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N,3,4,9,10,14,17,23,29,32-undecamethyl-31-[(4-methylphenyl)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,22R,25S,31S)-22-benzyl-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N,3,4,9,10,14,17,23,29,32-undecamethyl-31-[(4-methylphenyl)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 1432.14 g/mol, XLogP of 5.13, 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,22R,25S,31S)-22-benzyl-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N,3,4,9,10,14,17,23,29,32-undecamethyl-31-[(4-methylphenyl)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 171918154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).