4-[(2S,3S)-1-benzyl-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-methylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-(cyclopropylmethyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;ethyl 1-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylate

C199H205Br2Cl8N27O19S6 — CID 157252463

IUPAC4-[(2S,3S)-1-benzyl-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-methylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-(cyclopropylmethyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;ethyl 1-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylate
SMILESCCNC(=O)N1CCN(C(=O)[C@]2(Sc3ccc(C)cc3)CC(=O)N(CC3CC3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1.CCNC(=O)N1CCN(C(=O)[C@]2(Sc3ccc(C)cc3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1.CCNC(=O)N1CCN(C(=O)[C@]2(Sc3ccc(C)cc3)CC(=O)N(Cc3ccccc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1.CCOC(=O)C1CCN(C(=O)[C@]2(Sc3ccc(C)cc3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1.CNC(=O)N1CCN(C(=O)[C@]2(Sc3ccc(C)cc3)CC(=O)N(Cc3ccc(Cl)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1.Cc1ccc(S[C@@]2(C(=O)N3CCN(C=O)CC3)CC(=O)N(Cc3ccc(Cl)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1
InChIInChI=1S/C35H35BrClN3O4S.C34H35BrClN5O3S.C34H36ClN5O3S.C33H33Cl2N5O3S.C32H30Cl2N4O3S.C31H36ClN5O3S/c1-3-44-33(42)24-14-16-39(17-15-24)34(43)35(45-27-11-4-22(2)5-12-27)19-31(41)40(21-23-6-8-25(36)9-7-23)32(35)29-20-38-30-18-26(37)10-13-28(29)30;1-3-37-33(44)40-16-14-39(15-17-40)32(43)34(45-26-11-4-22(2)5-12-26)19-30(42)41(21-23-6-8-24(35)9-7-23)31(34)28-20-38-29-18-25(36)10-13-27(28)29;1-3-36-33(43)39-17-15-38(16-18-39)32(42)34(44-26-12-9-23(2)10-13-26)20-30(41)40(22-24-7-5-4-6-8-24)31(34)28-21-37-29-19-25(35)11-14-27(28)29;1-21-3-10-25(11-4-21)44-33(31(42)38-13-15-39(16-14-38)32(43)36-2)18-29(41)40(20-22-5-7-23(34)8-6-22)30(33)27-19-37-28-17-24(35)9-12-26(27)28;1-21-2-9-25(10-3-21)42-32(31(41)37-14-12-36(20-39)13-15-37)17-29(40)38(19-22-4-6-23(33)7-5-22)30(32)27-18-35-28-16-24(34)8-11-26(27)28;1-3-33-30(40)36-14-12-35(13-15-36)29(39)31(41-23-9-4-20(2)5-10-23)17-27(38)37(19-21-6-7-21)28(31)25-18-34-26-16-22(32)8-11-24(25)26/h4-13,18,20,24,32,38H,3,14-17,19,21H2,1-2H3;4-13,18,20,31,38H,3,14-17,19,21H2,1-2H3,(H,37,44);4-14,19,21,31,37H,3,15-18,20,22H2,1-2H3,(H,36,43);3-12,17,19,30,37H,13-16,18,20H2,1-2H3,(H,36,43);2-11,16,18,20,30,35H,12-15,17,19H2,1H3;4-5,8-11,16,18,21,28,34H,3,6-7,12-15,17,19H2,1-2H3,(H,33,40)/t32-,35-;2*31-,34-;30-,33-;30-,32-;28-,31-/m000000/s1
InChIKeyAWMNOEMSSSAJTG-XGHTZQAMSA-N
MW3914.83 g/mol
LogP38.06
Rot. Bonds42

About 4-[(2S,3S)-1-benzyl-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-methylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-(cyclopropylmethyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;ethyl 1-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylate

4-[(2S,3S)-1-benzyl-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-methylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-(cyclopropylmethyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;ethyl 1-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylate (PubChem CID 157252463) has the molecular formula C199H205Br2Cl8N27O19S6 and a molecular weight of 3914.83 g/mol. Its IUPAC name is 4-[(2S,3S)-1-benzyl-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-methylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-(cyclopropylmethyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;ethyl 1-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Name4-[(2S,3S)-1-benzyl-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-methylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-(cyclopropylmethyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;ethyl 1-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylate
PubChem CID157252463
Molecular FormulaC199H205Br2Cl8N27O19S6
Molecular Weight3914.83 g/mol
Exact Mass3906.01
IUPAC Name4-[(2S,3S)-1-benzyl-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-methylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-(cyclopropylmethyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;ethyl 1-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylate
SMILESCCNC(=O)N1CCN(C(=O)[C@]2(Sc3ccc(C)cc3)CC(=O)N(CC3CC3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1.CCNC(=O)N1CCN(C(=O)[C@]2(Sc3ccc(C)cc3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1.CCNC(=O)N1CCN(C(=O)[C@]2(Sc3ccc(C)cc3)CC(=O)N(Cc3ccccc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1.CCOC(=O)C1CCN(C(=O)[C@]2(Sc3ccc(C)cc3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1.CNC(=O)N1CCN(C(=O)[C@]2(Sc3ccc(C)cc3)CC(=O)N(Cc3ccc(Cl)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1.Cc1ccc(S[C@@]2(C(=O)N3CCN(C=O)CC3)CC(=O)N(Cc3ccc(Cl)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1
InChIInChI=1S/C35H35BrClN3O4S.C34H35BrClN5O3S.C34H36ClN5O3S.C33H33Cl2N5O3S.C32H30Cl2N4O3S.C31H36ClN5O3S/c1-3-44-33(42)24-14-16-39(17-15-24)34(43)35(45-27-11-4-22(2)5-12-27)19-31(41)40(21-23-6-8-25(36)9-7-23)32(35)29-20-38-30-18-26(37)10-13-28(29)30;1-3-37-33(44)40-16-14-39(15-17-40)32(43)34(45-26-11-4-22(2)5-12-26)19-30(42)41(21-23-6-8-24(35)9-7-23)31(34)28-20-38-29-18-25(36)10-13-27(28)29;1-3-36-33(43)39-17-15-38(16-18-39)32(42)34(44-26-12-9-23(2)10-13-26)20-30(41)40(22-24-7-5-4-6-8-24)31(34)28-21-37-29-19-25(35)11-14-27(28)29;1-21-3-10-25(11-4-21)44-33(31(42)38-13-15-39(16-14-38)32(43)36-2)18-29(41)40(20-22-5-7-23(34)8-6-22)30(33)27-19-37-28-17-24(35)9-12-26(27)28;1-21-2-9-25(10-3-21)42-32(31(41)37-14-12-36(20-39)13-15-37)17-29(40)38(19-22-4-6-23(33)7-5-22)30(32)27-18-35-28-16-24(34)8-11-26(27)28;1-3-33-30(40)36-14-12-35(13-15-36)29(39)31(41-23-9-4-20(2)5-10-23)17-27(38)37(19-21-6-7-21)28(31)25-18-34-26-16-22(32)8-11-24(25)26/h4-13,18,20,24,32,38H,3,14-17,19,21H2,1-2H3;4-13,18,20,31,38H,3,14-17,19,21H2,1-2H3,(H,37,44);4-14,19,21,31,37H,3,15-18,20,22H2,1-2H3,(H,36,43);3-12,17,19,30,37H,13-16,18,20H2,1-2H3,(H,36,43);2-11,16,18,20,30,35H,12-15,17,19H2,1H3;4-5,8-11,16,18,21,28,34H,3,6-7,12-15,17,19H2,1-2H3,(H,33,40)/t32-,35-;2*31-,34-;30-,33-;30-,32-;28-,31-/m000000/s1
InChIKeyAWMNOEMSSSAJTG-XGHTZQAMSA-N
XLogP38.06
TPSA514.43 Ų
H-Bond Donors10
H-Bond Acceptors25
Rotatable Bonds42
Heavy Atoms261
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003914.83
LogP ≤ 538.06
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1025

Analyze 4-[(2S,3S)-1-benzyl-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-methylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-(cyclopropylmethyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;ethyl 1-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3S)-1-benzyl-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-methylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-(cyclopropylmethyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;ethyl 1-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylate?
The IUPAC name of 4-[(2S,3S)-1-benzyl-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-methylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-(cyclopropylmethyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;ethyl 1-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylate (CID 157252463) is 4-[(2S,3S)-1-benzyl-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-methylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-(cyclopropylmethyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;ethyl 1-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for 4-[(2S,3S)-1-benzyl-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-methylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-(cyclopropylmethyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;ethyl 1-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for 4-[(2S,3S)-1-benzyl-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-methylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-(cyclopropylmethyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;ethyl 1-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylate is CCNC(=O)N1CCN(C(=O)[C@]2(Sc3ccc(C)cc3)CC(=O)N(CC3CC3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1.CCNC(=O)N1CCN(C(=O)[C@]2(Sc3ccc(C)cc3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1.CCNC(=O)N1CCN(C(=O)[C@]2(Sc3ccc(C)cc3)CC(=O)N(Cc3ccccc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1.CCOC(=O)C1CCN(C(=O)[C@]2(Sc3ccc(C)cc3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1.CNC(=O)N1CCN(C(=O)[C@]2(Sc3ccc(C)cc3)CC(=O)N(Cc3ccc(Cl)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1.Cc1ccc(S[C@@]2(C(=O)N3CCN(C=O)CC3)CC(=O)N(Cc3ccc(Cl)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1.
What is the InChIKey of 4-[(2S,3S)-1-benzyl-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-methylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-(cyclopropylmethyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;ethyl 1-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylate?
The InChIKey is AWMNOEMSSSAJTG-XGHTZQAMSA-N. The full InChI is InChI=1S/C35H35BrClN3O4S.C34H35BrClN5O3S.C34H36ClN5O3S.C33H33Cl2N5O3S.C32H30Cl2N4O3S.C31H36ClN5O3S/c1-3-44-33(42)24-14-16-39(17-15-24)34(43)35(45-27-11-4-22(2)5-12-27)19-31(41)40(21-23-6-8-25(36)9-7-23)32(35)29-20-38-30-18-26(37)10-13-28(29)30;1-3-37-33(44)40-16-14-39(15-17-40)32(43)34(45-26-11-4-22(2)5-12-26)19-30(42)41(21-23-6-8-24(35)9-7-23)31(34)28-20-38-29-18-25(36)10-13-27(28)29;1-3-36-33(43)39-17-15-38(16-18-39)32(42)34(44-26-12-9-23(2)10-13-26)20-30(41)40(22-24-7-5-4-6-8-24)31(34)28-21-37-29-19-25(35)11-14-27(28)29;1-21-3-10-25(11-4-21)44-33(31(42)38-13-15-39(16-14-38)32(43)36-2)18-29(41)40(20-22-5-7-23(34)8-6-22)30(33)27-19-37-28-17-24(35)9-12-26(27)28;1-21-2-9-25(10-3-21)42-32(31(41)37-14-12-36(20-39)13-15-37)17-29(40)38(19-22-4-6-23(33)7-5-22)30(32)27-18-35-28-16-24(34)8-11-26(27)28;1-3-33-30(40)36-14-12-35(13-15-36)29(39)31(41-23-9-4-20(2)5-10-23)17-27(38)37(19-21-6-7-21)28(31)25-18-34-26-16-22(32)8-11-24(25)26/h4-13,18,20,24,32,38H,3,14-17,19,21H2,1-2H3;4-13,18,20,31,38H,3,14-17,19,21H2,1-2H3,(H,37,44);4-14,19,21,31,37H,3,15-18,20,22H2,1-2H3,(H,36,43);3-12,17,19,30,37H,13-16,18,20H2,1-2H3,(H,36,43);2-11,16,18,20,30,35H,12-15,17,19H2,1H3;4-5,8-11,16,18,21,28,34H,3,6-7,12-15,17,19H2,1-2H3,(H,33,40)/t32-,35-;2*31-,34-;30-,33-;30-,32-;28-,31-/m000000/s1.
What are the key properties of 4-[(2S,3S)-1-benzyl-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-methylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-(cyclopropylmethyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;ethyl 1-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylate?
4-[(2S,3S)-1-benzyl-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-methylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-(cyclopropylmethyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;ethyl 1-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylate has a molecular weight of 3914.83 g/mol, XLogP of 38.06, 42 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3S)-1-benzyl-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-methylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-1-(cyclopropylmethyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;ethyl 1-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 157252463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).