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

C52H61F5N10O6S — CID 168875932

IUPAC(2S,4S)-N-(2,6-difluorophenyl)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-4-[6-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidin-1-yl]hexanoylamino]pyrrolidine-2-carboxamide
SMILESCN[C@H](C)C(=O)N[C@@H](C(=O)N1C[C@@H](NC(=O)CCCCCN2CCC(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/C52H61F5N10O6S/c1-31(58-5)44(69)63-42(50(2,3)4)47(72)67-28-35(27-39(67)46(71)62-41-36(53)18-13-19-37(41)54)60-40(68)20-10-7-11-23-66-24-21-51(22-25-66,49-61-38(29-74-49)32-14-8-6-9-15-32)30-59-45(70)34-17-12-16-33(26-34)43-64-48(73-65-43)52(55,56)57/h6,8-9,12-19,26,29,31,35,39,42,58H,7,10-11,20-25,27-28,30H2,1-5H3,(H,59,70)(H,60,68)(H,62,71)(H,63,69)/t31-,35+,39+,42+/m1/s1
InChIKeyIEQRXEKQPPOVGL-NQZPJBBCSA-N
MW1049.18 g/mol
LogP7.34
Rot. Bonds19

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

(2S,4S)-N-(2,6-difluorophenyl)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-4-[6-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidin-1-yl]hexanoylamino]pyrrolidine-2-carboxamide (PubChem CID 168875932) has the molecular formula C52H61F5N10O6S and a molecular weight of 1049.18 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-[6-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidin-1-yl]hexanoylamino]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-[6-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidin-1-yl]hexanoylamino]pyrrolidine-2-carboxamide
PubChem CID168875932
Molecular FormulaC52H61F5N10O6S
Molecular Weight1049.18 g/mol
Exact Mass1048.44
IUPAC Name(2S,4S)-N-(2,6-difluorophenyl)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-4-[6-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidin-1-yl]hexanoylamino]pyrrolidine-2-carboxamide
SMILESCN[C@H](C)C(=O)N[C@@H](C(=O)N1C[C@@H](NC(=O)CCCCCN2CCC(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/C52H61F5N10O6S/c1-31(58-5)44(69)63-42(50(2,3)4)47(72)67-28-35(27-39(67)46(71)62-41-36(53)18-13-19-37(41)54)60-40(68)20-10-7-11-23-66-24-21-51(22-25-66,49-61-38(29-74-49)32-14-8-6-9-15-32)30-59-45(70)34-17-12-16-33(26-34)43-64-48(73-65-43)52(55,56)57/h6,8-9,12-19,26,29,31,35,39,42,58H,7,10-11,20-25,27-28,30H2,1-5H3,(H,59,70)(H,60,68)(H,62,71)(H,63,69)/t31-,35+,39+,42+/m1/s1
InChIKeyIEQRXEKQPPOVGL-NQZPJBBCSA-N
XLogP7.34
TPSA203.79 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001049.18
LogP ≤ 57.34
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-[6-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidin-1-yl]hexanoylamino]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-[6-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidin-1-yl]hexanoylamino]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-[6-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidin-1-yl]hexanoylamino]pyrrolidine-2-carboxamide (CID 168875932) is (2S,4S)-N-(2,6-difluorophenyl)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-4-[6-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidin-1-yl]hexanoylamino]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-[6-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidin-1-yl]hexanoylamino]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-[6-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidin-1-yl]hexanoylamino]pyrrolidine-2-carboxamide is CN[C@H](C)C(=O)N[C@@H](C(=O)N1C[C@@H](NC(=O)CCCCCN2CCC(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-[6-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidin-1-yl]hexanoylamino]pyrrolidine-2-carboxamide?
The InChIKey is IEQRXEKQPPOVGL-NQZPJBBCSA-N. The full InChI is InChI=1S/C52H61F5N10O6S/c1-31(58-5)44(69)63-42(50(2,3)4)47(72)67-28-35(27-39(67)46(71)62-41-36(53)18-13-19-37(41)54)60-40(68)20-10-7-11-23-66-24-21-51(22-25-66,49-61-38(29-74-49)32-14-8-6-9-15-32)30-59-45(70)34-17-12-16-33(26-34)43-64-48(73-65-43)52(55,56)57/h6,8-9,12-19,26,29,31,35,39,42,58H,7,10-11,20-25,27-28,30H2,1-5H3,(H,59,70)(H,60,68)(H,62,71)(H,63,69)/t31-,35+,39+,42+/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-[6-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidin-1-yl]hexanoylamino]pyrrolidine-2-carboxamide?
(2S,4S)-N-(2,6-difluorophenyl)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-4-[6-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidin-1-yl]hexanoylamino]pyrrolidine-2-carboxamide has a molecular weight of 1049.18 g/mol, XLogP of 7.34, 19 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-[6-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidin-1-yl]hexanoylamino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 168875932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).