(2R,4S)-1-[(2S)-2-[7-[[2-[5-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-1,3,4-oxadiazol-2-yl]benzoyl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C57H59F2N11O9S2 — CID 163408778

IUPAC(2R,4S)-1-[(2S)-2-[7-[[2-[5-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-1,3,4-oxadiazol-2-yl]benzoyl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCOc1ncc(-c2ccc3ncc(-c4nnc(-c5ccccc5C(=O)NCCCCCCC(=O)N[C@H](C(=O)N5C[C@@H](O)C[C@@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)o4)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C57H59F2N11O9S2/c1-33-49(80-32-64-33)35-17-15-34(16-18-35)27-62-52(74)44-26-39(71)31-70(44)56(75)50(57(2,3)4)65-48(72)14-8-6-7-11-23-60-51(73)40-12-9-10-13-41(40)53-66-67-55(79-53)45-29-61-47-22-19-36(30-69(45)47)37-24-43(54(78-5)63-28-37)68-81(76,77)46-21-20-38(58)25-42(46)59/h9-10,12-13,15-22,24-25,28-30,32,39,44,50,68,71H,6-8,11,14,23,26-27,31H2,1-5H3,(H,60,73)(H,62,74)(H,65,72)/t39-,44+,50+/m0/s1
InChIKeyACMMTSCGBPIHNT-RMNSFAHDSA-N
MW1144.30 g/mol
LogP8.12
Rot. Bonds21

About (2R,4S)-1-[(2S)-2-[7-[[2-[5-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-1,3,4-oxadiazol-2-yl]benzoyl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2R,4S)-1-[(2S)-2-[7-[[2-[5-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-1,3,4-oxadiazol-2-yl]benzoyl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 163408778) has the molecular formula C57H59F2N11O9S2 and a molecular weight of 1144.30 g/mol. Its IUPAC name is (2R,4S)-1-[(2S)-2-[7-[[2-[5-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-1,3,4-oxadiazol-2-yl]benzoyl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4S)-1-[(2S)-2-[7-[[2-[5-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-1,3,4-oxadiazol-2-yl]benzoyl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID163408778
Molecular FormulaC57H59F2N11O9S2
Molecular Weight1144.30 g/mol
Exact Mass1143.39
IUPAC Name(2R,4S)-1-[(2S)-2-[7-[[2-[5-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-1,3,4-oxadiazol-2-yl]benzoyl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCOc1ncc(-c2ccc3ncc(-c4nnc(-c5ccccc5C(=O)NCCCCCCC(=O)N[C@H](C(=O)N5C[C@@H](O)C[C@@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)o4)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C57H59F2N11O9S2/c1-33-49(80-32-64-33)35-17-15-34(16-18-35)27-62-52(74)44-26-39(71)31-70(44)56(75)50(57(2,3)4)65-48(72)14-8-6-7-11-23-60-51(73)40-12-9-10-13-41(40)53-66-67-55(79-53)45-29-61-47-22-19-36(30-69(45)47)37-24-43(54(78-5)63-28-37)68-81(76,77)46-21-20-38(58)25-42(46)59/h9-10,12-13,15-22,24-25,28-30,32,39,44,50,68,71H,6-8,11,14,23,26-27,31H2,1-5H3,(H,60,73)(H,62,74)(H,65,72)/t39-,44+,50+/m0/s1
InChIKeyACMMTSCGBPIHNT-RMNSFAHDSA-N
XLogP8.12
TPSA265.24 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001144.30
LogP ≤ 58.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (2R,4S)-1-[(2S)-2-[7-[[2-[5-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-1,3,4-oxadiazol-2-yl]benzoyl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-[(2S)-2-[7-[[2-[5-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-1,3,4-oxadiazol-2-yl]benzoyl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4S)-1-[(2S)-2-[7-[[2-[5-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-1,3,4-oxadiazol-2-yl]benzoyl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 163408778) is (2R,4S)-1-[(2S)-2-[7-[[2-[5-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-1,3,4-oxadiazol-2-yl]benzoyl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4S)-1-[(2S)-2-[7-[[2-[5-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-1,3,4-oxadiazol-2-yl]benzoyl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4S)-1-[(2S)-2-[7-[[2-[5-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-1,3,4-oxadiazol-2-yl]benzoyl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is COc1ncc(-c2ccc3ncc(-c4nnc(-c5ccccc5C(=O)NCCCCCCC(=O)N[C@H](C(=O)N5C[C@@H](O)C[C@@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)o4)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of (2R,4S)-1-[(2S)-2-[7-[[2-[5-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-1,3,4-oxadiazol-2-yl]benzoyl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is ACMMTSCGBPIHNT-RMNSFAHDSA-N. The full InChI is InChI=1S/C57H59F2N11O9S2/c1-33-49(80-32-64-33)35-17-15-34(16-18-35)27-62-52(74)44-26-39(71)31-70(44)56(75)50(57(2,3)4)65-48(72)14-8-6-7-11-23-60-51(73)40-12-9-10-13-41(40)53-66-67-55(79-53)45-29-61-47-22-19-36(30-69(45)47)37-24-43(54(78-5)63-28-37)68-81(76,77)46-21-20-38(58)25-42(46)59/h9-10,12-13,15-22,24-25,28-30,32,39,44,50,68,71H,6-8,11,14,23,26-27,31H2,1-5H3,(H,60,73)(H,62,74)(H,65,72)/t39-,44+,50+/m0/s1.
What are the key properties of (2R,4S)-1-[(2S)-2-[7-[[2-[5-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-1,3,4-oxadiazol-2-yl]benzoyl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2R,4S)-1-[(2S)-2-[7-[[2-[5-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-1,3,4-oxadiazol-2-yl]benzoyl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1144.30 g/mol, XLogP of 8.12, 21 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-1-[(2S)-2-[7-[[2-[5-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-1,3,4-oxadiazol-2-yl]benzoyl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 163408778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).