(2S,4S)-N-(2,6-difluorophenyl)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-4-[8-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidin-1-yl]octanoylamino]pyrrolidine-2-carboxamide

C54H65F5N10O6S — CID 168875938

IUPAC(2S,4S)-N-(2,6-difluorophenyl)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-4-[8-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidin-1-yl]octanoylamino]pyrrolidine-2-carboxamide
SMILESCN[C@H](C)C(=O)N[C@@H](C(=O)N1C[C@@H](NC(=O)CCCCCCCN2CCC(CNC(=O)c3cccc(-c4noc(C(F)(F)F)n4)c3)(c3nc(-c4ccccc4)cs3)CC2)C[C@H]1C(=O)Nc1c(F)cccc1F)C(C)(C)C
InChIInChI=1S/C54H65F5N10O6S/c1-33(60-5)46(71)65-44(52(2,3)4)49(74)69-30-37(29-41(69)48(73)64-43-38(55)20-15-21-39(43)56)62-42(70)22-12-7-6-8-13-25-68-26-23-53(24-27-68,51-63-40(31-76-51)34-16-10-9-11-17-34)32-61-47(72)36-19-14-18-35(28-36)45-66-50(75-67-45)54(57,58)59/h9-11,14-21,28,31,33,37,41,44,60H,6-8,12-13,22-27,29-30,32H2,1-5H3,(H,61,72)(H,62,70)(H,64,73)(H,65,71)/t33-,37+,41+,44+/m1/s1
InChIKeyWJELHRLXYMZRKB-YHRQNSKJSA-N
MW1077.23 g/mol
LogP8.12
Rot. Bonds21

About (2S,4S)-N-(2,6-difluorophenyl)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-4-[8-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidin-1-yl]octanoylamino]pyrrolidine-2-carboxamide

(2S,4S)-N-(2,6-difluorophenyl)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-4-[8-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidin-1-yl]octanoylamino]pyrrolidine-2-carboxamide (PubChem CID 168875938) has the molecular formula C54H65F5N10O6S and a molecular weight of 1077.23 g/mol. Its IUPAC name is (2S,4S)-N-(2,6-difluorophenyl)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-4-[8-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidin-1-yl]octanoylamino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-(2,6-difluorophenyl)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-4-[8-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidin-1-yl]octanoylamino]pyrrolidine-2-carboxamide
PubChem CID168875938
Molecular FormulaC54H65F5N10O6S
Molecular Weight1077.23 g/mol
Exact Mass1076.47
IUPAC Name(2S,4S)-N-(2,6-difluorophenyl)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-4-[8-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidin-1-yl]octanoylamino]pyrrolidine-2-carboxamide
SMILESCN[C@H](C)C(=O)N[C@@H](C(=O)N1C[C@@H](NC(=O)CCCCCCCN2CCC(CNC(=O)c3cccc(-c4noc(C(F)(F)F)n4)c3)(c3nc(-c4ccccc4)cs3)CC2)C[C@H]1C(=O)Nc1c(F)cccc1F)C(C)(C)C
InChIInChI=1S/C54H65F5N10O6S/c1-33(60-5)46(71)65-44(52(2,3)4)49(74)69-30-37(29-41(69)48(73)64-43-38(55)20-15-21-39(43)56)62-42(70)22-12-7-6-8-13-25-68-26-23-53(24-27-68,51-63-40(31-76-51)34-16-10-9-11-17-34)32-61-47(72)36-19-14-18-35(28-36)45-66-50(75-67-45)54(57,58)59/h9-11,14-21,28,31,33,37,41,44,60H,6-8,12-13,22-27,29-30,32H2,1-5H3,(H,61,72)(H,62,70)(H,64,73)(H,65,71)/t33-,37+,41+,44+/m1/s1
InChIKeyWJELHRLXYMZRKB-YHRQNSKJSA-N
XLogP8.12
TPSA203.79 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001077.23
LogP ≤ 58.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2S,4S)-N-(2,6-difluorophenyl)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-4-[8-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidin-1-yl]octanoylamino]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-(2,6-difluorophenyl)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-4-[8-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidin-1-yl]octanoylamino]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-(2,6-difluorophenyl)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-4-[8-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidin-1-yl]octanoylamino]pyrrolidine-2-carboxamide (CID 168875938) is (2S,4S)-N-(2,6-difluorophenyl)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-4-[8-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidin-1-yl]octanoylamino]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-(2,6-difluorophenyl)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-4-[8-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidin-1-yl]octanoylamino]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-(2,6-difluorophenyl)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-4-[8-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidin-1-yl]octanoylamino]pyrrolidine-2-carboxamide is CN[C@H](C)C(=O)N[C@@H](C(=O)N1C[C@@H](NC(=O)CCCCCCCN2CCC(CNC(=O)c3cccc(-c4noc(C(F)(F)F)n4)c3)(c3nc(-c4ccccc4)cs3)CC2)C[C@H]1C(=O)Nc1c(F)cccc1F)C(C)(C)C.
What is the InChIKey of (2S,4S)-N-(2,6-difluorophenyl)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-4-[8-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidin-1-yl]octanoylamino]pyrrolidine-2-carboxamide?
The InChIKey is WJELHRLXYMZRKB-YHRQNSKJSA-N. The full InChI is InChI=1S/C54H65F5N10O6S/c1-33(60-5)46(71)65-44(52(2,3)4)49(74)69-30-37(29-41(69)48(73)64-43-38(55)20-15-21-39(43)56)62-42(70)22-12-7-6-8-13-25-68-26-23-53(24-27-68,51-63-40(31-76-51)34-16-10-9-11-17-34)32-61-47(72)36-19-14-18-35(28-36)45-66-50(75-67-45)54(57,58)59/h9-11,14-21,28,31,33,37,41,44,60H,6-8,12-13,22-27,29-30,32H2,1-5H3,(H,61,72)(H,62,70)(H,64,73)(H,65,71)/t33-,37+,41+,44+/m1/s1.
What are the key properties of (2S,4S)-N-(2,6-difluorophenyl)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-4-[8-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidin-1-yl]octanoylamino]pyrrolidine-2-carboxamide?
(2S,4S)-N-(2,6-difluorophenyl)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-4-[8-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidin-1-yl]octanoylamino]pyrrolidine-2-carboxamide has a molecular weight of 1077.23 g/mol, XLogP of 8.12, 21 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-(2,6-difluorophenyl)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-4-[8-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidin-1-yl]octanoylamino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 168875938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).