5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[(2R)-2-[4-[(2R)-4-(4-hydroxypiperidin-1-yl)-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid;5-(4-chlorophenyl)-4-[3-[4-[4-[(2S)-2-[4-[(2R)-4-(4-hydroxypiperidin-1-yl)-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid;5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[(2R)-2-oxo-2-[4-[[(2R)-1-phenylsulfanyl-4-(4-phosphonooxypiperidin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]-1,3,2λ5-oxazaphosphinan-3-yl]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid

C165H182Cl3F9N16O24P4S6 — CID 158787304

IUPAC5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[(2R)-2-[4-[(2R)-4-(4-hydroxypiperidin-1-yl)-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid;5-(4-chlorophenyl)-4-[3-[4-[4-[(2S)-2-[4-[(2R)-4-(4-hydroxypiperidin-1-yl)-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid;5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[(2R)-2-oxo-2-[4-[[(2R)-1-phenylsulfanyl-4-(4-phosphonooxypiperidin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]-1,3,2λ5-oxazaphosphinan-3-yl]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid
SMILESCCn1c(C)c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(N5CCO[P@]5(=O)c5ccc(C[C@H](CCN6CCC(O)CC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c1-c1ccc(Cl)cc1.Cc1c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(N5CCCO[P@]5(=O)c5ccc(N[C@H](CCN6CCC(OP(=O)(O)O)CC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C(C)C.Cc1c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(N5CCO[P@@]5(=O)c5ccc(C[C@H](CCN6CCC(O)CC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C
InChIInChI=1S/C56H64ClF3N6O10P2S2.C55H60ClF3N5O7PS2.C54H58ClF3N5O7PS2/c1-38(2)66-39(3)52(55(67)68)53(54(66)40-13-15-42(57)16-14-40)41-9-7-10-46(35-41)64-32-30-63(31-33-64)44-17-19-45(20-18-44)65-26-8-34-75-77(65,69)48-21-22-50(51(36-48)80(73,74)56(58,59)60)61-43(37-79-49-11-5-4-6-12-49)23-27-62-28-24-47(25-29-62)76-78(70,71)72;1-3-63-38(2)51(54(66)67)52(53(63)40-12-15-43(56)16-13-40)42-8-7-9-46(35-42)62-30-28-61(29-31-62)44-17-19-45(20-18-44)64-32-33-71-72(64,68)48-21-14-41(50(36-48)74(69,70)55(57,58)59)34-39(37-73-49-10-5-4-6-11-49)22-25-60-26-23-47(65)24-27-60;1-37-50(53(65)66)51(52(59(37)2)39-11-14-42(55)15-12-39)41-7-6-8-45(34-41)62-29-27-61(28-30-62)43-16-18-44(19-17-43)63-31-32-70-71(63,67)47-20-13-40(49(35-47)73(68,69)54(56,57)58)33-38(36-72-48-9-4-3-5-10-48)21-24-60-25-22-46(64)23-26-60/h4-7,9-22,35-36,38,43,47,61H,8,23-34,37H2,1-3H3,(H,67,68)(H2,70,71,72);4-21,35-36,39,47,65H,3,22-34,37H2,1-2H3,(H,66,67);3-20,34-35,38,46,64H,21-33,36H2,1-2H3,(H,65,66)/t43-,77-;39-,72+;38-,71-/m100/s1
InChIKeyIRVOHNCYATYRCY-RLWOQOGESA-N
MW3367.00 g/mol
LogP34.03
Rot. Bonds52

About 5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[(2R)-2-[4-[(2R)-4-(4-hydroxypiperidin-1-yl)-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid;5-(4-chlorophenyl)-4-[3-[4-[4-[(2S)-2-[4-[(2R)-4-(4-hydroxypiperidin-1-yl)-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid;5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[(2R)-2-oxo-2-[4-[[(2R)-1-phenylsulfanyl-4-(4-phosphonooxypiperidin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]-1,3,2λ5-oxazaphosphinan-3-yl]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid

5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[(2R)-2-[4-[(2R)-4-(4-hydroxypiperidin-1-yl)-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid;5-(4-chlorophenyl)-4-[3-[4-[4-[(2S)-2-[4-[(2R)-4-(4-hydroxypiperidin-1-yl)-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid;5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[(2R)-2-oxo-2-[4-[[(2R)-1-phenylsulfanyl-4-(4-phosphonooxypiperidin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]-1,3,2λ5-oxazaphosphinan-3-yl]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid (PubChem CID 158787304) has the molecular formula C165H182Cl3F9N16O24P4S6 and a molecular weight of 3367.00 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[(2R)-2-[4-[(2R)-4-(4-hydroxypiperidin-1-yl)-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid;5-(4-chlorophenyl)-4-[3-[4-[4-[(2S)-2-[4-[(2R)-4-(4-hydroxypiperidin-1-yl)-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid;5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[(2R)-2-oxo-2-[4-[[(2R)-1-phenylsulfanyl-4-(4-phosphonooxypiperidin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]-1,3,2λ5-oxazaphosphinan-3-yl]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[(2R)-2-[4-[(2R)-4-(4-hydroxypiperidin-1-yl)-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid;5-(4-chlorophenyl)-4-[3-[4-[4-[(2S)-2-[4-[(2R)-4-(4-hydroxypiperidin-1-yl)-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid;5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[(2R)-2-oxo-2-[4-[[(2R)-1-phenylsulfanyl-4-(4-phosphonooxypiperidin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]-1,3,2λ5-oxazaphosphinan-3-yl]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid
PubChem CID158787304
Molecular FormulaC165H182Cl3F9N16O24P4S6
Molecular Weight3367.00 g/mol
Exact Mass3362.97
IUPAC Name5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[(2R)-2-[4-[(2R)-4-(4-hydroxypiperidin-1-yl)-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid;5-(4-chlorophenyl)-4-[3-[4-[4-[(2S)-2-[4-[(2R)-4-(4-hydroxypiperidin-1-yl)-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid;5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[(2R)-2-oxo-2-[4-[[(2R)-1-phenylsulfanyl-4-(4-phosphonooxypiperidin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]-1,3,2λ5-oxazaphosphinan-3-yl]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid
SMILESCCn1c(C)c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(N5CCO[P@]5(=O)c5ccc(C[C@H](CCN6CCC(O)CC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c1-c1ccc(Cl)cc1.Cc1c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(N5CCCO[P@]5(=O)c5ccc(N[C@H](CCN6CCC(OP(=O)(O)O)CC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C(C)C.Cc1c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(N5CCO[P@@]5(=O)c5ccc(C[C@H](CCN6CCC(O)CC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C
InChIInChI=1S/C56H64ClF3N6O10P2S2.C55H60ClF3N5O7PS2.C54H58ClF3N5O7PS2/c1-38(2)66-39(3)52(55(67)68)53(54(66)40-13-15-42(57)16-14-40)41-9-7-10-46(35-41)64-32-30-63(31-33-64)44-17-19-45(20-18-44)65-26-8-34-75-77(65,69)48-21-22-50(51(36-48)80(73,74)56(58,59)60)61-43(37-79-49-11-5-4-6-12-49)23-27-62-28-24-47(25-29-62)76-78(70,71)72;1-3-63-38(2)51(54(66)67)52(53(63)40-12-15-43(56)16-13-40)42-8-7-9-46(35-42)62-30-28-61(29-31-62)44-17-19-45(20-18-44)64-32-33-71-72(64,68)48-21-14-41(50(36-48)74(69,70)55(57,58)59)34-39(37-73-49-10-5-4-6-11-49)22-25-60-26-23-47(65)24-27-60;1-37-50(53(65)66)51(52(59(37)2)39-11-14-42(55)15-12-39)41-7-6-8-45(34-41)62-29-27-61(28-30-62)43-16-18-44(19-17-43)63-31-32-70-71(63,67)47-20-13-40(49(35-47)73(68,69)54(56,57)58)33-38(36-72-48-9-4-3-5-10-48)21-24-60-25-22-46(64)23-26-60/h4-7,9-22,35-36,38,43,47,61H,8,23-34,37H2,1-3H3,(H,67,68)(H2,70,71,72);4-21,35-36,39,47,65H,3,22-34,37H2,1-2H3,(H,66,67);3-20,34-35,38,46,64H,21-33,36H2,1-2H3,(H,65,66)/t43-,77-;39-,72+;38-,71-/m100/s1
InChIKeyIRVOHNCYATYRCY-RLWOQOGESA-N
XLogP34.03
TPSA466.14 Ų
H-Bond Donors8
H-Bond Acceptors35
Rotatable Bonds52
Heavy Atoms227
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003367.00
LogP ≤ 534.03
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[(2R)-2-[4-[(2R)-4-(4-hydroxypiperidin-1-yl)-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid;5-(4-chlorophenyl)-4-[3-[4-[4-[(2S)-2-[4-[(2R)-4-(4-hydroxypiperidin-1-yl)-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid;5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[(2R)-2-oxo-2-[4-[[(2R)-1-phenylsulfanyl-4-(4-phosphonooxypiperidin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]-1,3,2λ5-oxazaphosphinan-3-yl]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(4-chlorophenyl)-4-[3-[4-[4-[(2R)-2-[4-[(2R)-4-(4-hydroxypiperidin-1-yl)-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid
CID 158120952
5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[(2S)-2-oxo-2-[4-[[(2R)-1-phenylsulfanyl-4-(4-phosphorosooxypiperidin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid
CID 174997721
5-(4-chlorophenyl)-4-[3-[4-[4-[(2R)-2-[4-[[(2R)-4-[4-(hydroxymethyl)piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid
CID 146232328
5-(4-chlorophenyl)-4-[3-[4-[4-[(2S)-2-[4-[(2R)-4-[4-(hydroxymethyl)piperidin-1-yl]-2-(phenylsulfanylmethyl)butyl]-3-methylsulfonylphenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid;[1-[(3R)-3-[4-[(2R)-3-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-2-oxo-1,3,2λ5-oxazaphosphinan-2-yl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperidin-4-yl]methanol;[1-[(3R)-3-[4-[(2S)-3-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-2-oxo-1,3,2λ5-oxazaphosphinan-2-yl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperidin-4-yl]methanol
CID 160673679
5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[(2S)-2-[3-nitro-4-[(2R)-2-(phenylsulfanylmethyl)-4-(4-phosphonooxypiperidin-1-yl)butyl]phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid
CID 157158939
5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[(2R)-2-[3-methylsulfonyl-4-[(2R)-2-(phenylsulfanylmethyl)-4-[4-(phosphonooxymethyl)piperidin-1-yl]butyl]phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid
CID 158406460
5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[(2R)-2-[3-nitro-4-[[(2R)-1-phenylsulfanyl-4-(4-phosphorosooxypiperidin-1-yl)butan-2-yl]amino]phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid
CID 174997747
5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[(2S)-2-[3-nitro-4-[(2R)-2-(phenylsulfanylmethyl)-4-[4-(phosphonooxymethyl)piperidin-1-yl]butyl]phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid
CID 157463939
5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[[3-methylsulfonyl-4-[[1-phenylsulfanyl-4-(4-phosphonooxypiperidin-1-yl)butan-2-yl]amino]phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid
CID 175094492
1-[(3R)-3-[[4-[(2S)-3-[4-[4-[3-[4-carboxy-2-(4-chlorophenyl)-5-methyl-1-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-2-yl]-2-nitrophenyl]methyl]-4-phenylsulfanylbutyl]piperidine-4-carboxylic acid
CID 161192450
5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-[4-[[hydroxy(methyl)phosphoryl]oxymethyl]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid
CID 157406277
5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(4-dihydroxyphosphanyloxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfinylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid
CID 167071095

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[(2R)-2-[4-[(2R)-4-(4-hydroxypiperidin-1-yl)-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid;5-(4-chlorophenyl)-4-[3-[4-[4-[(2S)-2-[4-[(2R)-4-(4-hydroxypiperidin-1-yl)-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid;5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[(2R)-2-oxo-2-[4-[[(2R)-1-phenylsulfanyl-4-(4-phosphonooxypiperidin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]-1,3,2λ5-oxazaphosphinan-3-yl]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid?
The IUPAC name of 5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[(2R)-2-[4-[(2R)-4-(4-hydroxypiperidin-1-yl)-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid;5-(4-chlorophenyl)-4-[3-[4-[4-[(2S)-2-[4-[(2R)-4-(4-hydroxypiperidin-1-yl)-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid;5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[(2R)-2-oxo-2-[4-[[(2R)-1-phenylsulfanyl-4-(4-phosphonooxypiperidin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]-1,3,2λ5-oxazaphosphinan-3-yl]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid (CID 158787304) is 5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[(2R)-2-[4-[(2R)-4-(4-hydroxypiperidin-1-yl)-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid;5-(4-chlorophenyl)-4-[3-[4-[4-[(2S)-2-[4-[(2R)-4-(4-hydroxypiperidin-1-yl)-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid;5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[(2R)-2-oxo-2-[4-[[(2R)-1-phenylsulfanyl-4-(4-phosphonooxypiperidin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]-1,3,2λ5-oxazaphosphinan-3-yl]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid.
What is the SMILES notation for 5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[(2R)-2-[4-[(2R)-4-(4-hydroxypiperidin-1-yl)-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid;5-(4-chlorophenyl)-4-[3-[4-[4-[(2S)-2-[4-[(2R)-4-(4-hydroxypiperidin-1-yl)-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid;5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[(2R)-2-oxo-2-[4-[[(2R)-1-phenylsulfanyl-4-(4-phosphonooxypiperidin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]-1,3,2λ5-oxazaphosphinan-3-yl]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid?
The canonical SMILES for 5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[(2R)-2-[4-[(2R)-4-(4-hydroxypiperidin-1-yl)-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid;5-(4-chlorophenyl)-4-[3-[4-[4-[(2S)-2-[4-[(2R)-4-(4-hydroxypiperidin-1-yl)-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid;5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[(2R)-2-oxo-2-[4-[[(2R)-1-phenylsulfanyl-4-(4-phosphonooxypiperidin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]-1,3,2λ5-oxazaphosphinan-3-yl]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid is CCn1c(C)c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(N5CCO[P@]5(=O)c5ccc(C[C@H](CCN6CCC(O)CC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c1-c1ccc(Cl)cc1.Cc1c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(N5CCCO[P@]5(=O)c5ccc(N[C@H](CCN6CCC(OP(=O)(O)O)CC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C(C)C.Cc1c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(N5CCO[P@@]5(=O)c5ccc(C[C@H](CCN6CCC(O)CC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C.
What is the InChIKey of 5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[(2R)-2-[4-[(2R)-4-(4-hydroxypiperidin-1-yl)-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid;5-(4-chlorophenyl)-4-[3-[4-[4-[(2S)-2-[4-[(2R)-4-(4-hydroxypiperidin-1-yl)-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid;5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[(2R)-2-oxo-2-[4-[[(2R)-1-phenylsulfanyl-4-(4-phosphonooxypiperidin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]-1,3,2λ5-oxazaphosphinan-3-yl]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid?
The InChIKey is IRVOHNCYATYRCY-RLWOQOGESA-N. The full InChI is InChI=1S/C56H64ClF3N6O10P2S2.C55H60ClF3N5O7PS2.C54H58ClF3N5O7PS2/c1-38(2)66-39(3)52(55(67)68)53(54(66)40-13-15-42(57)16-14-40)41-9-7-10-46(35-41)64-32-30-63(31-33-64)44-17-19-45(20-18-44)65-26-8-34-75-77(65,69)48-21-22-50(51(36-48)80(73,74)56(58,59)60)61-43(37-79-49-11-5-4-6-12-49)23-27-62-28-24-47(25-29-62)76-78(70,71)72;1-3-63-38(2)51(54(66)67)52(53(63)40-12-15-43(56)16-13-40)42-8-7-9-46(35-42)62-30-28-61(29-31-62)44-17-19-45(20-18-44)64-32-33-71-72(64,68)48-21-14-41(50(36-48)74(69,70)55(57,58)59)34-39(37-73-49-10-5-4-6-11-49)22-25-60-26-23-47(65)24-27-60;1-37-50(53(65)66)51(52(59(37)2)39-11-14-42(55)15-12-39)41-7-6-8-45(34-41)62-29-27-61(28-30-62)43-16-18-44(19-17-43)63-31-32-70-71(63,67)47-20-13-40(49(35-47)73(68,69)54(56,57)58)33-38(36-72-48-9-4-3-5-10-48)21-24-60-25-22-46(64)23-26-60/h4-7,9-22,35-36,38,43,47,61H,8,23-34,37H2,1-3H3,(H,67,68)(H2,70,71,72);4-21,35-36,39,47,65H,3,22-34,37H2,1-2H3,(H,66,67);3-20,34-35,38,46,64H,21-33,36H2,1-2H3,(H,65,66)/t43-,77-;39-,72+;38-,71-/m100/s1.
What are the key properties of 5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[(2R)-2-[4-[(2R)-4-(4-hydroxypiperidin-1-yl)-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid;5-(4-chlorophenyl)-4-[3-[4-[4-[(2S)-2-[4-[(2R)-4-(4-hydroxypiperidin-1-yl)-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid;5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[(2R)-2-oxo-2-[4-[[(2R)-1-phenylsulfanyl-4-(4-phosphonooxypiperidin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]-1,3,2λ5-oxazaphosphinan-3-yl]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid?
5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[(2R)-2-[4-[(2R)-4-(4-hydroxypiperidin-1-yl)-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid;5-(4-chlorophenyl)-4-[3-[4-[4-[(2S)-2-[4-[(2R)-4-(4-hydroxypiperidin-1-yl)-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid;5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[(2R)-2-oxo-2-[4-[[(2R)-1-phenylsulfanyl-4-(4-phosphonooxypiperidin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]-1,3,2λ5-oxazaphosphinan-3-yl]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid has a molecular weight of 3367.00 g/mol, XLogP of 34.03, 52 rotatable bonds, 8 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[(2R)-2-[4-[(2R)-4-(4-hydroxypiperidin-1-yl)-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid;5-(4-chlorophenyl)-4-[3-[4-[4-[(2S)-2-[4-[(2R)-4-(4-hydroxypiperidin-1-yl)-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid;5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[(2R)-2-oxo-2-[4-[[(2R)-1-phenylsulfanyl-4-(4-phosphonooxypiperidin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]-1,3,2λ5-oxazaphosphinan-3-yl]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid is sourced from PubChem (CID 158787304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).