(3S,6S,9S,13S,16S,19S,22R,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N,3,4,10,14,17,19,22,29,32-undecamethyl-31-[(4-methylphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-13-carboxamide

C66H98ClF3N12O12 — CID 156691081

About (3S,6S,9S,13S,16S,19S,22R,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N,3,4,10,14,17,19,22,29,32-undecamethyl-31-[(4-methylphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-13-carboxamide

(3S,6S,9S,13S,16S,19S,22R,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N,3,4,10,14,17,19,22,29,32-undecamethyl-31-[(4-methylphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-13-carboxamide (PubChem CID 156691081) has the molecular formula C66H98ClF3N12O12 and a molecular weight of 1344.03 g/mol. Its IUPAC name is (3S,6S,9S,13S,16S,19S,22R,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N,3,4,10,14,17,19,22,29,32-undecamethyl-31-[(4-methylphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-13-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,9S,13S,16S,19S,22R,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N,3,4,10,14,17,19,22,29,32-undecamethyl-31-[(4-methylphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-13-carboxamide
• PubChem CID: 156691081
• Molecular Formula: C66H98ClF3N12O12
• Molecular Weight: 1344.03 g/mol
• Exact Mass: 1342.71
• IUPAC Name: (3S,6S,9S,13S,16S,19S,22R,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N,3,4,10,14,17,19,22,29,32-undecamethyl-31-[(4-methylphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-13-carboxamide
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)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)[C@H](C)NC(=O)[C@@H](C)NC(=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/C66H98ClF3N12O12/c1-19-38(6)54-64(93)77(14)42(10)60(89)82-30-29-48(82)63(92)79(16)50(33-44-23-21-37(5)22-24-44)62(91)76(13)35-52(83)73-47(28-26-43-25-27-45(46(67)32-43)66(68,69)70)57(86)71-40(8)56(85)72-41(9)59(88)81(18)55(39(7)20-2)65(94)80(17)51(61(90)75(11)12)34-53(84)78(15)49(31-36(3)4)58(87)74-54/h21-25,27,32,36,38-42,47-51,54-55H,19-20,26,28-31,33-35H2,1-18H3,(H,71,86)(H,72,85)(H,73,83)(H,74,87)/t38-,39-,40+,41-,42-,47-,48-,49-,50-,51-,54-,55-/m0/s1
• InChIKey: GZZVDFPVVGWFRT-WJBAOELCSA-N
• XLogP: 3.67
• TPSA: 278.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1344.03
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,13S,16S,19S,22R,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N,3,4,10,14,17,19,22,29,32-undecamethyl-31-[(4-methylphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-13-carboxamide?

The IUPAC name of (3S,6S,9S,13S,16S,19S,22R,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N,3,4,10,14,17,19,22,29,32-undecamethyl-31-[(4-methylphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-13-carboxamide (CID 156691081) is (3S,6S,9S,13S,16S,19S,22R,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N,3,4,10,14,17,19,22,29,32-undecamethyl-31-[(4-methylphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-13-carboxamide.

What is the SMILES notation for (3S,6S,9S,13S,16S,19S,22R,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N,3,4,10,14,17,19,22,29,32-undecamethyl-31-[(4-methylphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-13-carboxamide?

The canonical SMILES for (3S,6S,9S,13S,16S,19S,22R,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N,3,4,10,14,17,19,22,29,32-undecamethyl-31-[(4-methylphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-13-carboxamide is CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)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)[C@H](C)NC(=O)[C@@H](C)NC(=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,19S,22R,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N,3,4,10,14,17,19,22,29,32-undecamethyl-31-[(4-methylphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-13-carboxamide?

The InChIKey is GZZVDFPVVGWFRT-WJBAOELCSA-N. The full InChI is InChI=1S/C66H98ClF3N12O12/c1-19-38(6)54-64(93)77(14)42(10)60(89)82-30-29-48(82)63(92)79(16)50(33-44-23-21-37(5)22-24-44)62(91)76(13)35-52(83)73-47(28-26-43-25-27-45(46(67)32-43)66(68,69)70)57(86)71-40(8)56(85)72-41(9)59(88)81(18)55(39(7)20-2)65(94)80(17)51(61(90)75(11)12)34-53(84)78(15)49(31-36(3)4)58(87)74-54/h21-25,27,32,36,38-42,47-51,54-55H,19-20,26,28-31,33-35H2,1-18H3,(H,71,86)(H,72,85)(H,73,83)(H,74,87)/t38-,39-,40+,41-,42-,47-,48-,49-,50-,51-,54-,55-/m0/s1.

What are the key properties of (3S,6S,9S,13S,16S,19S,22R,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N,3,4,10,14,17,19,22,29,32-undecamethyl-31-[(4-methylphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-13-carboxamide?

(3S,6S,9S,13S,16S,19S,22R,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N,3,4,10,14,17,19,22,29,32-undecamethyl-31-[(4-methylphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-13-carboxamide has a molecular weight of 1344.03 g/mol, XLogP of 3.67, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,13S,16S,19S,22R,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N,3,4,10,14,17,19,22,29,32-undecamethyl-31-[(4-methylphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-13-carboxamide is sourced from PubChem (CID 156691081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).