(4S,5S)-4-[4-[4-(2-aminoethoxy)butanoyl]piperazine-1-carbonyl]-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one;(4S,5S)-4-(4-butanoylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[4-(hydroxymethyl)piperidine-1-carbonyl]-4-phenylsulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-hydroxypiperidine-1-carbonyl)-4-phenylsulfanylpyrrolidin-2-one;(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-N-(2-morpholin-4-ylethyl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carboxamide;4-[(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]piperazine-1-carbaldehyde

C196H187Cl12F6N23O19S6 — CID 157306432

IUPAC(4S,5S)-4-[4-[4-(2-aminoethoxy)butanoyl]piperazine-1-carbonyl]-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one;(4S,5S)-4-(4-butanoylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[4-(hydroxymethyl)piperidine-1-carbonyl]-4-phenylsulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-hydroxypiperidine-1-carbonyl)-4-phenylsulfanylpyrrolidin-2-one;(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-N-(2-morpholin-4-ylethyl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carboxamide;4-[(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]piperazine-1-carbaldehyde
SMILESCCCC(=O)N1CCN(C(=O)[C@]2(Sc3ccccc3)CC(=O)N(Cc3ccc(Cl)c(F)c3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1.NCCOCCCC(=O)N1CCN(C(=O)[C@]2(Sc3ccccc3)CC(=O)N(Cc3ccc(Cl)c(F)c3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1.O=C1C[C@@](Sc2ccccc2)(C(=O)N2CCC(CO)CC2)[C@H](c2c[nH]c3cc(Cl)ccc23)N1Cc1ccc(Cl)c(F)c1.O=C1C[C@@](Sc2ccccc2)(C(=O)N2CCC(O)CC2)[C@H](c2c[nH]c3cc(Cl)ccc23)N1Cc1ccc(Cl)c(F)c1.O=C1C[C@@](Sc2ccccc2)(C(=O)NCCN2CCOCC2)[C@H](c2c[nH]c3cc(Cl)ccc23)N1Cc1ccc(Cl)c(F)c1.O=CN1CCN(C(=O)[C@]2(Sc3ccccc3)CC(=O)N(Cc3ccc(Cl)c(F)c3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1
InChIInChI=1S/C36H38Cl2FN5O4S.C34H33Cl2FN4O3S.C32H31Cl2FN4O3S.C32H30Cl2FN3O3S.C31H27Cl2FN4O3S.C31H28Cl2FN3O3S/c37-25-9-10-27-28(22-41-31(27)20-25)34-36(49-26-5-2-1-3-6-26,21-33(46)44(34)23-24-8-11-29(38)30(39)19-24)35(47)43-15-13-42(14-16-43)32(45)7-4-17-48-18-12-40;1-2-6-30(42)39-13-15-40(16-14-39)33(44)34(45-24-7-4-3-5-8-24)19-31(43)41(21-22-9-12-27(36)28(37)17-22)32(34)26-20-38-29-18-23(35)10-11-25(26)29;33-22-7-8-24-25(19-37-28(24)17-22)30-32(43-23-4-2-1-3-5-23,31(41)36-10-11-38-12-14-42-15-13-38)18-29(40)39(30)20-21-6-9-26(34)27(35)16-21;33-22-7-8-24-25(17-36-28(24)15-22)30-32(42-23-4-2-1-3-5-23,31(41)37-12-10-20(19-39)11-13-37)16-29(40)38(30)18-21-6-9-26(34)27(35)14-21;32-21-7-8-23-24(17-35-27(23)15-21)29-31(42-22-4-2-1-3-5-22,30(41)37-12-10-36(19-39)11-13-37)16-28(40)38(29)18-20-6-9-25(33)26(34)14-20;32-20-7-8-23-24(17-35-27(23)15-20)29-31(41-22-4-2-1-3-5-22,30(40)36-12-10-21(38)11-13-36)16-28(39)37(29)18-19-6-9-25(33)26(34)14-19/h1-3,5-6,8-11,19-20,22,34,41H,4,7,12-18,21,23,40H2;3-5,7-12,17-18,20,32,38H,2,6,13-16,19,21H2,1H3;1-9,16-17,19,30,37H,10-15,18,20H2,(H,36,41);1-9,14-15,17,20,30,36,39H,10-13,16,18-19H2;1-9,14-15,17,19,29,35H,10-13,16,18H2;1-9,14-15,17,21,29,35,38H,10-13,16,18H2/t34-,36-;32-,34-;2*30-,32-;2*29-,31-/m000000/s1
InChIKeyBCNJMNJXVBINPT-IEIJPSTDSA-N
MW3900.62 g/mol
LogP38.57
Rot. Bonds49

About (4S,5S)-4-[4-[4-(2-aminoethoxy)butanoyl]piperazine-1-carbonyl]-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one;(4S,5S)-4-(4-butanoylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[4-(hydroxymethyl)piperidine-1-carbonyl]-4-phenylsulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-hydroxypiperidine-1-carbonyl)-4-phenylsulfanylpyrrolidin-2-one;(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-N-(2-morpholin-4-ylethyl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carboxamide;4-[(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]piperazine-1-carbaldehyde

(4S,5S)-4-[4-[4-(2-aminoethoxy)butanoyl]piperazine-1-carbonyl]-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one;(4S,5S)-4-(4-butanoylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[4-(hydroxymethyl)piperidine-1-carbonyl]-4-phenylsulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-hydroxypiperidine-1-carbonyl)-4-phenylsulfanylpyrrolidin-2-one;(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-N-(2-morpholin-4-ylethyl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carboxamide;4-[(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]piperazine-1-carbaldehyde (PubChem CID 157306432) has the molecular formula C196H187Cl12F6N23O19S6 and a molecular weight of 3900.62 g/mol. Its IUPAC name is (4S,5S)-4-[4-[4-(2-aminoethoxy)butanoyl]piperazine-1-carbonyl]-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one;(4S,5S)-4-(4-butanoylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[4-(hydroxymethyl)piperidine-1-carbonyl]-4-phenylsulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-hydroxypiperidine-1-carbonyl)-4-phenylsulfanylpyrrolidin-2-one;(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-N-(2-morpholin-4-ylethyl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carboxamide;4-[(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name(4S,5S)-4-[4-[4-(2-aminoethoxy)butanoyl]piperazine-1-carbonyl]-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one;(4S,5S)-4-(4-butanoylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[4-(hydroxymethyl)piperidine-1-carbonyl]-4-phenylsulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-hydroxypiperidine-1-carbonyl)-4-phenylsulfanylpyrrolidin-2-one;(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-N-(2-morpholin-4-ylethyl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carboxamide;4-[(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]piperazine-1-carbaldehyde
PubChem CID157306432
Molecular FormulaC196H187Cl12F6N23O19S6
Molecular Weight3900.62 g/mol
Exact Mass3891.89
IUPAC Name(4S,5S)-4-[4-[4-(2-aminoethoxy)butanoyl]piperazine-1-carbonyl]-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one;(4S,5S)-4-(4-butanoylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[4-(hydroxymethyl)piperidine-1-carbonyl]-4-phenylsulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-hydroxypiperidine-1-carbonyl)-4-phenylsulfanylpyrrolidin-2-one;(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-N-(2-morpholin-4-ylethyl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carboxamide;4-[(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]piperazine-1-carbaldehyde
SMILESCCCC(=O)N1CCN(C(=O)[C@]2(Sc3ccccc3)CC(=O)N(Cc3ccc(Cl)c(F)c3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1.NCCOCCCC(=O)N1CCN(C(=O)[C@]2(Sc3ccccc3)CC(=O)N(Cc3ccc(Cl)c(F)c3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1.O=C1C[C@@](Sc2ccccc2)(C(=O)N2CCC(CO)CC2)[C@H](c2c[nH]c3cc(Cl)ccc23)N1Cc1ccc(Cl)c(F)c1.O=C1C[C@@](Sc2ccccc2)(C(=O)N2CCC(O)CC2)[C@H](c2c[nH]c3cc(Cl)ccc23)N1Cc1ccc(Cl)c(F)c1.O=C1C[C@@](Sc2ccccc2)(C(=O)NCCN2CCOCC2)[C@H](c2c[nH]c3cc(Cl)ccc23)N1Cc1ccc(Cl)c(F)c1.O=CN1CCN(C(=O)[C@]2(Sc3ccccc3)CC(=O)N(Cc3ccc(Cl)c(F)c3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1
InChIInChI=1S/C36H38Cl2FN5O4S.C34H33Cl2FN4O3S.C32H31Cl2FN4O3S.C32H30Cl2FN3O3S.C31H27Cl2FN4O3S.C31H28Cl2FN3O3S/c37-25-9-10-27-28(22-41-31(27)20-25)34-36(49-26-5-2-1-3-6-26,21-33(46)44(34)23-24-8-11-29(38)30(39)19-24)35(47)43-15-13-42(14-16-43)32(45)7-4-17-48-18-12-40;1-2-6-30(42)39-13-15-40(16-14-39)33(44)34(45-24-7-4-3-5-8-24)19-31(43)41(21-22-9-12-27(36)28(37)17-22)32(34)26-20-38-29-18-23(35)10-11-25(26)29;33-22-7-8-24-25(19-37-28(24)17-22)30-32(43-23-4-2-1-3-5-23,31(41)36-10-11-38-12-14-42-15-13-38)18-29(40)39(30)20-21-6-9-26(34)27(35)16-21;33-22-7-8-24-25(17-36-28(24)15-22)30-32(42-23-4-2-1-3-5-23,31(41)37-12-10-20(19-39)11-13-37)16-29(40)38(30)18-21-6-9-26(34)27(35)14-21;32-21-7-8-23-24(17-35-27(23)15-21)29-31(42-22-4-2-1-3-5-22,30(41)37-12-10-36(19-39)11-13-37)16-28(40)38(29)18-20-6-9-25(33)26(34)14-20;32-20-7-8-23-24(17-35-27(23)15-20)29-31(41-22-4-2-1-3-5-22,30(40)36-12-10-21(38)11-13-36)16-28(39)37(29)18-19-6-9-25(33)26(34)14-19/h1-3,5-6,8-11,19-20,22,34,41H,4,7,12-18,21,23,40H2;3-5,7-12,17-18,20,32,38H,2,6,13-16,19,21H2,1H3;1-9,16-17,19,30,37H,10-15,18,20H2,(H,36,41);1-9,14-15,17,20,30,36,39H,10-13,16,18-19H2;1-9,14-15,17,19,29,35H,10-13,16,18H2;1-9,14-15,17,21,29,35,38H,10-13,16,18H2/t34-,36-;32-,34-;2*30-,32-;2*29-,31-/m000000/s1
InChIKeyBCNJMNJXVBINPT-IEIJPSTDSA-N
XLogP38.57
TPSA496.36 Ų
H-Bond Donors10
H-Bond Acceptors27
Rotatable Bonds49
Heavy Atoms262
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003900.62
LogP ≤ 538.57
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1027

Analyze (4S,5S)-4-[4-[4-(2-aminoethoxy)butanoyl]piperazine-1-carbonyl]-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one;(4S,5S)-4-(4-butanoylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[4-(hydroxymethyl)piperidine-1-carbonyl]-4-phenylsulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-hydroxypiperidine-1-carbonyl)-4-phenylsulfanylpyrrolidin-2-one;(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-N-(2-morpholin-4-ylethyl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carboxamide;4-[(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]piperazine-1-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-[4-[4-(2-aminoethoxy)butanoyl]piperazine-1-carbonyl]-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one;(4S,5S)-4-(4-butanoylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[4-(hydroxymethyl)piperidine-1-carbonyl]-4-phenylsulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-hydroxypiperidine-1-carbonyl)-4-phenylsulfanylpyrrolidin-2-one;(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-N-(2-morpholin-4-ylethyl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carboxamide;4-[(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]piperazine-1-carbaldehyde?
The IUPAC name of (4S,5S)-4-[4-[4-(2-aminoethoxy)butanoyl]piperazine-1-carbonyl]-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one;(4S,5S)-4-(4-butanoylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[4-(hydroxymethyl)piperidine-1-carbonyl]-4-phenylsulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-hydroxypiperidine-1-carbonyl)-4-phenylsulfanylpyrrolidin-2-one;(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-N-(2-morpholin-4-ylethyl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carboxamide;4-[(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]piperazine-1-carbaldehyde (CID 157306432) is (4S,5S)-4-[4-[4-(2-aminoethoxy)butanoyl]piperazine-1-carbonyl]-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one;(4S,5S)-4-(4-butanoylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[4-(hydroxymethyl)piperidine-1-carbonyl]-4-phenylsulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-hydroxypiperidine-1-carbonyl)-4-phenylsulfanylpyrrolidin-2-one;(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-N-(2-morpholin-4-ylethyl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carboxamide;4-[(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]piperazine-1-carbaldehyde.
What is the SMILES notation for (4S,5S)-4-[4-[4-(2-aminoethoxy)butanoyl]piperazine-1-carbonyl]-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one;(4S,5S)-4-(4-butanoylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[4-(hydroxymethyl)piperidine-1-carbonyl]-4-phenylsulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-hydroxypiperidine-1-carbonyl)-4-phenylsulfanylpyrrolidin-2-one;(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-N-(2-morpholin-4-ylethyl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carboxamide;4-[(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]piperazine-1-carbaldehyde?
The canonical SMILES for (4S,5S)-4-[4-[4-(2-aminoethoxy)butanoyl]piperazine-1-carbonyl]-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one;(4S,5S)-4-(4-butanoylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[4-(hydroxymethyl)piperidine-1-carbonyl]-4-phenylsulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-hydroxypiperidine-1-carbonyl)-4-phenylsulfanylpyrrolidin-2-one;(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-N-(2-morpholin-4-ylethyl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carboxamide;4-[(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]piperazine-1-carbaldehyde is CCCC(=O)N1CCN(C(=O)[C@]2(Sc3ccccc3)CC(=O)N(Cc3ccc(Cl)c(F)c3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1.NCCOCCCC(=O)N1CCN(C(=O)[C@]2(Sc3ccccc3)CC(=O)N(Cc3ccc(Cl)c(F)c3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1.O=C1C[C@@](Sc2ccccc2)(C(=O)N2CCC(CO)CC2)[C@H](c2c[nH]c3cc(Cl)ccc23)N1Cc1ccc(Cl)c(F)c1.O=C1C[C@@](Sc2ccccc2)(C(=O)N2CCC(O)CC2)[C@H](c2c[nH]c3cc(Cl)ccc23)N1Cc1ccc(Cl)c(F)c1.O=C1C[C@@](Sc2ccccc2)(C(=O)NCCN2CCOCC2)[C@H](c2c[nH]c3cc(Cl)ccc23)N1Cc1ccc(Cl)c(F)c1.O=CN1CCN(C(=O)[C@]2(Sc3ccccc3)CC(=O)N(Cc3ccc(Cl)c(F)c3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1.
What is the InChIKey of (4S,5S)-4-[4-[4-(2-aminoethoxy)butanoyl]piperazine-1-carbonyl]-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one;(4S,5S)-4-(4-butanoylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[4-(hydroxymethyl)piperidine-1-carbonyl]-4-phenylsulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-hydroxypiperidine-1-carbonyl)-4-phenylsulfanylpyrrolidin-2-one;(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-N-(2-morpholin-4-ylethyl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carboxamide;4-[(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]piperazine-1-carbaldehyde?
The InChIKey is BCNJMNJXVBINPT-IEIJPSTDSA-N. The full InChI is InChI=1S/C36H38Cl2FN5O4S.C34H33Cl2FN4O3S.C32H31Cl2FN4O3S.C32H30Cl2FN3O3S.C31H27Cl2FN4O3S.C31H28Cl2FN3O3S/c37-25-9-10-27-28(22-41-31(27)20-25)34-36(49-26-5-2-1-3-6-26,21-33(46)44(34)23-24-8-11-29(38)30(39)19-24)35(47)43-15-13-42(14-16-43)32(45)7-4-17-48-18-12-40;1-2-6-30(42)39-13-15-40(16-14-39)33(44)34(45-24-7-4-3-5-8-24)19-31(43)41(21-22-9-12-27(36)28(37)17-22)32(34)26-20-38-29-18-23(35)10-11-25(26)29;33-22-7-8-24-25(19-37-28(24)17-22)30-32(43-23-4-2-1-3-5-23,31(41)36-10-11-38-12-14-42-15-13-38)18-29(40)39(30)20-21-6-9-26(34)27(35)16-21;33-22-7-8-24-25(17-36-28(24)15-22)30-32(42-23-4-2-1-3-5-23,31(41)37-12-10-20(19-39)11-13-37)16-29(40)38(30)18-21-6-9-26(34)27(35)14-21;32-21-7-8-23-24(17-35-27(23)15-21)29-31(42-22-4-2-1-3-5-22,30(41)37-12-10-36(19-39)11-13-37)16-28(40)38(29)18-20-6-9-25(33)26(34)14-20;32-20-7-8-23-24(17-35-27(23)15-20)29-31(41-22-4-2-1-3-5-22,30(40)36-12-10-21(38)11-13-36)16-28(39)37(29)18-19-6-9-25(33)26(34)14-19/h1-3,5-6,8-11,19-20,22,34,41H,4,7,12-18,21,23,40H2;3-5,7-12,17-18,20,32,38H,2,6,13-16,19,21H2,1H3;1-9,16-17,19,30,37H,10-15,18,20H2,(H,36,41);1-9,14-15,17,20,30,36,39H,10-13,16,18-19H2;1-9,14-15,17,19,29,35H,10-13,16,18H2;1-9,14-15,17,21,29,35,38H,10-13,16,18H2/t34-,36-;32-,34-;2*30-,32-;2*29-,31-/m000000/s1.
What are the key properties of (4S,5S)-4-[4-[4-(2-aminoethoxy)butanoyl]piperazine-1-carbonyl]-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one;(4S,5S)-4-(4-butanoylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[4-(hydroxymethyl)piperidine-1-carbonyl]-4-phenylsulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-hydroxypiperidine-1-carbonyl)-4-phenylsulfanylpyrrolidin-2-one;(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-N-(2-morpholin-4-ylethyl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carboxamide;4-[(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]piperazine-1-carbaldehyde?
(4S,5S)-4-[4-[4-(2-aminoethoxy)butanoyl]piperazine-1-carbonyl]-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one;(4S,5S)-4-(4-butanoylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[4-(hydroxymethyl)piperidine-1-carbonyl]-4-phenylsulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-hydroxypiperidine-1-carbonyl)-4-phenylsulfanylpyrrolidin-2-one;(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-N-(2-morpholin-4-ylethyl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carboxamide;4-[(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]piperazine-1-carbaldehyde has a molecular weight of 3900.62 g/mol, XLogP of 38.57, 49 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-[4-[4-(2-aminoethoxy)butanoyl]piperazine-1-carbonyl]-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one;(4S,5S)-4-(4-butanoylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-phenylsulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-[4-(hydroxymethyl)piperidine-1-carbonyl]-4-phenylsulfanylpyrrolidin-2-one;(4S,5S)-1-[(4-chloro-3-fluorophenyl)methyl]-5-(6-chloro-1H-indol-3-yl)-4-(4-hydroxypiperidine-1-carbonyl)-4-phenylsulfanylpyrrolidin-2-one;(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-N-(2-morpholin-4-ylethyl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carboxamide;4-[(2S,3S)-1-[(4-chloro-3-fluorophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-5-oxo-3-phenylsulfanylpyrrolidine-3-carbonyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 157306432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).