sodium;[3-[(2S,3S)-3-(4-acetylpiperazine-1-carbonyl)-1-[(4-bromophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidin-2-yl]-6-chloroindol-1-yl]methanesulfonate;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-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide

C98H94BrCl5N13NaO12S4 — CID 157055938

IUPACsodium;[3-[(2S,3S)-3-(4-acetylpiperazine-1-carbonyl)-1-[(4-bromophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidin-2-yl]-6-chloroindol-1-yl]methanesulfonate;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-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide
SMILESCC(=O)N1CCN(C(=O)[C@]2(Sc3ccc(C)cc3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2cn(CS(=O)(=O)[O-])c3cc(Cl)ccc23)CC1.Cc1ccc(S[C@@]2(C(=O)N3CCN(C(N)=O)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.[Na+]
InChIInChI=1S/C34H34BrClN4O6S2.C32H31Cl2N5O3S.C32H30Cl2N4O3S.Na/c1-22-3-10-27(11-4-22)47-34(33(43)38-15-13-37(14-16-38)23(2)41)18-31(42)40(19-24-5-7-25(35)8-6-24)32(34)29-20-39(21-48(44,45)46)30-17-26(36)9-12-28(29)30;1-20-2-9-24(10-3-20)43-32(30(41)37-12-14-38(15-13-37)31(35)42)17-28(40)39(19-21-4-6-22(33)7-5-21)29(32)26-18-36-27-16-23(34)8-11-25(26)27;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;/h3-12,17,20,32H,13-16,18-19,21H2,1-2H3,(H,44,45,46);2-11,16,18,29,36H,12-15,17,19H2,1H3,(H2,35,42);2-11,16,18,20,30,35H,12-15,17,19H2,1H3;/q;;;+1/p-1/t32-,34-;29-,32-;30-,32-;/m000./s1
InChIKeyZVHHOIMRIOEVNP-FDYWSRFWSA-M
MW2054.34 g/mol
LogP14.67
Rot. Bonds21

About sodium;[3-[(2S,3S)-3-(4-acetylpiperazine-1-carbonyl)-1-[(4-bromophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidin-2-yl]-6-chloroindol-1-yl]methanesulfonate;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-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide

sodium;[3-[(2S,3S)-3-(4-acetylpiperazine-1-carbonyl)-1-[(4-bromophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidin-2-yl]-6-chloroindol-1-yl]methanesulfonate;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-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide (PubChem CID 157055938) has the molecular formula C98H94BrCl5N13NaO12S4 and a molecular weight of 2054.34 g/mol. Its IUPAC name is sodium;[3-[(2S,3S)-3-(4-acetylpiperazine-1-carbonyl)-1-[(4-bromophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidin-2-yl]-6-chloroindol-1-yl]methanesulfonate;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-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide.

Molecular Properties

Compound Namesodium;[3-[(2S,3S)-3-(4-acetylpiperazine-1-carbonyl)-1-[(4-bromophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidin-2-yl]-6-chloroindol-1-yl]methanesulfonate;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-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide
PubChem CID157055938
Molecular FormulaC98H94BrCl5N13NaO12S4
Molecular Weight2054.34 g/mol
Exact Mass2049.36
IUPAC Namesodium;[3-[(2S,3S)-3-(4-acetylpiperazine-1-carbonyl)-1-[(4-bromophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidin-2-yl]-6-chloroindol-1-yl]methanesulfonate;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-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide
SMILESCC(=O)N1CCN(C(=O)[C@]2(Sc3ccc(C)cc3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2cn(CS(=O)(=O)[O-])c3cc(Cl)ccc23)CC1.Cc1ccc(S[C@@]2(C(=O)N3CCN(C(N)=O)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.[Na+]
InChIInChI=1S/C34H34BrClN4O6S2.C32H31Cl2N5O3S.C32H30Cl2N4O3S.Na/c1-22-3-10-27(11-4-22)47-34(33(43)38-15-13-37(14-16-38)23(2)41)18-31(42)40(19-24-5-7-25(35)8-6-24)32(34)29-20-39(21-48(44,45)46)30-17-26(36)9-12-28(29)30;1-20-2-9-24(10-3-20)43-32(30(41)37-12-14-38(15-13-37)31(35)42)17-28(40)39(19-21-4-6-22(33)7-5-21)29(32)26-18-36-27-16-23(34)8-11-25(26)27;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;/h3-12,17,20,32H,13-16,18-19,21H2,1-2H3,(H,44,45,46);2-11,16,18,29,36H,12-15,17,19H2,1H3,(H2,35,42);2-11,16,18,20,30,35H,12-15,17,19H2,1H3;/q;;;+1/p-1/t32-,34-;29-,32-;30-,32-;/m000./s1
InChIKeyZVHHOIMRIOEVNP-FDYWSRFWSA-M
XLogP14.67
TPSA302.52 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002054.34
LogP ≤ 514.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium;[3-[(2S,3S)-3-(4-acetylpiperazine-1-carbonyl)-1-[(4-bromophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidin-2-yl]-6-chloroindol-1-yl]methanesulfonate;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-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;[3-[(2S,3S)-3-(4-acetylpiperazine-1-carbonyl)-1-[(4-bromophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidin-2-yl]-6-chloroindol-1-yl]methanesulfonate;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-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide?
The IUPAC name of sodium;[3-[(2S,3S)-3-(4-acetylpiperazine-1-carbonyl)-1-[(4-bromophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidin-2-yl]-6-chloroindol-1-yl]methanesulfonate;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-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide (CID 157055938) is sodium;[3-[(2S,3S)-3-(4-acetylpiperazine-1-carbonyl)-1-[(4-bromophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidin-2-yl]-6-chloroindol-1-yl]methanesulfonate;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-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide.
What is the SMILES notation for sodium;[3-[(2S,3S)-3-(4-acetylpiperazine-1-carbonyl)-1-[(4-bromophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidin-2-yl]-6-chloroindol-1-yl]methanesulfonate;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-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide?
The canonical SMILES for sodium;[3-[(2S,3S)-3-(4-acetylpiperazine-1-carbonyl)-1-[(4-bromophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidin-2-yl]-6-chloroindol-1-yl]methanesulfonate;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-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide is CC(=O)N1CCN(C(=O)[C@]2(Sc3ccc(C)cc3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2cn(CS(=O)(=O)[O-])c3cc(Cl)ccc23)CC1.Cc1ccc(S[C@@]2(C(=O)N3CCN(C(N)=O)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.[Na+].
What is the InChIKey of sodium;[3-[(2S,3S)-3-(4-acetylpiperazine-1-carbonyl)-1-[(4-bromophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidin-2-yl]-6-chloroindol-1-yl]methanesulfonate;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-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide?
The InChIKey is ZVHHOIMRIOEVNP-FDYWSRFWSA-M. The full InChI is InChI=1S/C34H34BrClN4O6S2.C32H31Cl2N5O3S.C32H30Cl2N4O3S.Na/c1-22-3-10-27(11-4-22)47-34(33(43)38-15-13-37(14-16-38)23(2)41)18-31(42)40(19-24-5-7-25(35)8-6-24)32(34)29-20-39(21-48(44,45)46)30-17-26(36)9-12-28(29)30;1-20-2-9-24(10-3-20)43-32(30(41)37-12-14-38(15-13-37)31(35)42)17-28(40)39(19-21-4-6-22(33)7-5-21)29(32)26-18-36-27-16-23(34)8-11-25(26)27;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;/h3-12,17,20,32H,13-16,18-19,21H2,1-2H3,(H,44,45,46);2-11,16,18,29,36H,12-15,17,19H2,1H3,(H2,35,42);2-11,16,18,20,30,35H,12-15,17,19H2,1H3;/q;;;+1/p-1/t32-,34-;29-,32-;30-,32-;/m000./s1.
What are the key properties of sodium;[3-[(2S,3S)-3-(4-acetylpiperazine-1-carbonyl)-1-[(4-bromophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidin-2-yl]-6-chloroindol-1-yl]methanesulfonate;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-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide?
sodium;[3-[(2S,3S)-3-(4-acetylpiperazine-1-carbonyl)-1-[(4-bromophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidin-2-yl]-6-chloroindol-1-yl]methanesulfonate;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-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide has a molecular weight of 2054.34 g/mol, XLogP of 14.67, 21 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;[3-[(2S,3S)-3-(4-acetylpiperazine-1-carbonyl)-1-[(4-bromophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidin-2-yl]-6-chloroindol-1-yl]methanesulfonate;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-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxamide is sourced from PubChem (CID 157055938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).