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

C74H113ClF5N13O14 — CID 156691770

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

(3S,6S,9S,13S,16S,19S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclohexylmethyl)-16-cyclopentyl-22-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]-N,N,3,4,10,14,17,23,29,32-decamethyl-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-19-(propoxymethyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-13-carboxamide (PubChem CID 156691770) has the molecular formula C74H113ClF5N13O14 and a molecular weight of 1539.24 g/mol. Its IUPAC name is (3S,6S,9S,13S,16S,19S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclohexylmethyl)-16-cyclopentyl-22-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]-N,N,3,4,10,14,17,23,29,32-decamethyl-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-19-(propoxymethyl)-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,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclohexylmethyl)-16-cyclopentyl-22-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]-N,N,3,4,10,14,17,23,29,32-decamethyl-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-19-(propoxymethyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-13-carboxamide
• PubChem CID: 156691770
• Molecular Formula: C74H113ClF5N13O14
• Molecular Weight: 1539.24 g/mol
• Exact Mass: 1537.81
• IUPAC Name: (3S,6S,9S,13S,16S,19S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclohexylmethyl)-16-cyclopentyl-22-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]-N,N,3,4,10,14,17,23,29,32-decamethyl-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-19-(propoxymethyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-13-carboxamide
• SMILES: CCCOC[C@@H]1NC(=O)[C@H](CC(=O)N2CC(F)(F)C2)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)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N(C)C)N(C)C(=O)[C@H](C2CCCC2)N(C)C1=O
• InChI: InChI=1S/C74H113ClF5N13O14/c1-16-33-107-40-52-67(101)91(15)62(48-25-21-22-26-48)72(106)90(14)57(68(102)84(7)8)38-59(95)87(11)54(34-43(3)4)64(98)83-61(44(5)17-2)71(105)86(10)45(6)65(99)93-32-31-53(93)70(104)89(13)56(36-46-23-19-18-20-24-46)69(103)85(9)39-58(94)81-51(30-28-47-27-29-49(50(75)35-47)74(78,79)80)66(100)88(12)55(63(97)82-52)37-60(96)92-41-73(76,77)42-92/h27,29,35,43-46,48,51-57,61-62H,16-26,28,30-34,36-42H2,1-15H3,(H,81,94)(H,82,97)(H,83,98)/t44-,45-,51-,52-,53-,54-,55-,56-,57-,61-,62-/m0/s1
• InChIKey: AMOLTKVEMSUSKO-KIPFFMQBSA-N
• XLogP: 4.83
• TPSA: 299.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1539.24
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,13S,16S,19S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclohexylmethyl)-16-cyclopentyl-22-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]-N,N,3,4,10,14,17,23,29,32-decamethyl-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-19-(propoxymethyl)-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,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclohexylmethyl)-16-cyclopentyl-22-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]-N,N,3,4,10,14,17,23,29,32-decamethyl-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-19-(propoxymethyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-13-carboxamide (CID 156691770) is (3S,6S,9S,13S,16S,19S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclohexylmethyl)-16-cyclopentyl-22-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]-N,N,3,4,10,14,17,23,29,32-decamethyl-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-19-(propoxymethyl)-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,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclohexylmethyl)-16-cyclopentyl-22-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]-N,N,3,4,10,14,17,23,29,32-decamethyl-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-19-(propoxymethyl)-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,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclohexylmethyl)-16-cyclopentyl-22-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]-N,N,3,4,10,14,17,23,29,32-decamethyl-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-19-(propoxymethyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-13-carboxamide is CCCOC[C@@H]1NC(=O)[C@H](CC(=O)N2CC(F)(F)C2)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)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N(C)C)N(C)C(=O)[C@H](C2CCCC2)N(C)C1=O.

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

The InChIKey is AMOLTKVEMSUSKO-KIPFFMQBSA-N. The full InChI is InChI=1S/C74H113ClF5N13O14/c1-16-33-107-40-52-67(101)91(15)62(48-25-21-22-26-48)72(106)90(14)57(68(102)84(7)8)38-59(95)87(11)54(34-43(3)4)64(98)83-61(44(5)17-2)71(105)86(10)45(6)65(99)93-32-31-53(93)70(104)89(13)56(36-46-23-19-18-20-24-46)69(103)85(9)39-58(94)81-51(30-28-47-27-29-49(50(75)35-47)74(78,79)80)66(100)88(12)55(63(97)82-52)37-60(96)92-41-73(76,77)42-92/h27,29,35,43-46,48,51-57,61-62H,16-26,28,30-34,36-42H2,1-15H3,(H,81,94)(H,82,97)(H,83,98)/t44-,45-,51-,52-,53-,54-,55-,56-,57-,61-,62-/m0/s1.

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

(3S,6S,9S,13S,16S,19S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclohexylmethyl)-16-cyclopentyl-22-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]-N,N,3,4,10,14,17,23,29,32-decamethyl-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-19-(propoxymethyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-13-carboxamide has a molecular weight of 1539.24 g/mol, XLogP of 4.83, 17 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,13S,16S,19S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclohexylmethyl)-16-cyclopentyl-22-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]-N,N,3,4,10,14,17,23,29,32-decamethyl-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-19-(propoxymethyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-13-carboxamide is sourced from PubChem (CID 156691770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).