(4S,5S)-4-[4-(2-aminobenzoyl)piperazine-1-carbonyl]-5-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(4S,5S)-5-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfanyl-4-(4-pyrazin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one;(4S,5S)-5-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfanyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one

C108H99Cl6N17O7S3 — CID 161407588

About (4S,5S)-4-[4-(2-aminobenzoyl)piperazine-1-carbonyl]-5-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(4S,5S)-5-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfanyl-4-(4-pyrazin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one;(4S,5S)-5-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfanyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one

(4S,5S)-4-[4-(2-aminobenzoyl)piperazine-1-carbonyl]-5-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(4S,5S)-5-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfanyl-4-(4-pyrazin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one;(4S,5S)-5-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfanyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one (PubChem CID 161407588) has the molecular formula C108H99Cl6N17O7S3 and a molecular weight of 2056.01 g/mol. Its IUPAC name is (4S,5S)-4-[4-(2-aminobenzoyl)piperazine-1-carbonyl]-5-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(4S,5S)-5-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfanyl-4-(4-pyrazin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one;(4S,5S)-5-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfanyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one.

Molecular Properties

• Compound Name: (4S,5S)-4-[4-(2-aminobenzoyl)piperazine-1-carbonyl]-5-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(4S,5S)-5-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfanyl-4-(4-pyrazin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one;(4S,5S)-5-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfanyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one
• PubChem CID: 161407588
• Molecular Formula: C108H99Cl6N17O7S3
• Molecular Weight: 2056.01 g/mol
• Exact Mass: 2051.52
• IUPAC Name: (4S,5S)-4-[4-(2-aminobenzoyl)piperazine-1-carbonyl]-5-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(4S,5S)-5-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfanyl-4-(4-pyrazin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one;(4S,5S)-5-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfanyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one
• SMILES: Cc1ccc(S[C@@]2(C(=O)N3CCN(C(=O)c4ccccc4N)CC3)CC(=O)N(Cc3ccc(Cl)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1.Cc1ccc(S[C@@]2(C(=O)N3CCN(c4cnccn4)CC3)CC(=O)N(Cc3ccc(Cl)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1.Cc1ccc(S[C@@]2(C(=O)N3CCN(c4ncccn4)CC3)CC(=O)N(Cc3ccc(Cl)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1
• InChI: InChI=1S/C38H35Cl2N5O3S.2C35H32Cl2N6O2S/c1-24-6-13-28(14-7-24)49-38(37(48)44-18-16-43(17-19-44)36(47)30-4-2-3-5-32(30)41)21-34(46)45(23-25-8-10-26(39)11-9-25)35(38)31-22-42-33-20-27(40)12-15-29(31)33;1-23-3-10-27(11-4-23)46-35(33(45)41-15-17-42(18-16-41)34-38-13-2-14-39-34)20-31(44)43(22-24-5-7-25(36)8-6-24)32(35)29-21-40-30-19-26(37)9-12-28(29)30;1-23-2-9-27(10-3-23)46-35(34(45)42-16-14-41(15-17-42)31-21-38-12-13-39-31)19-32(44)43(22-24-4-6-25(36)7-5-24)33(35)29-20-40-30-18-26(37)8-11-28(29)30/h2-15,20,22,35,42H,16-19,21,23,41H2,1H3;2-14,19,21,32,40H,15-18,20,22H2,1H3;2-13,18,20-21,33,40H,14-17,19,22H2,1H3/t35-,38-;32-,35-;33-,35-/m000/s1
• InChIKey: VVAVHAYGRLHVHA-RJWHMJPSSA-N
• XLogP: 21.21
• TPSA: 273.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2056.01
LogP ≤ 5	21.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-[4-(2-aminobenzoyl)piperazine-1-carbonyl]-5-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(4S,5S)-5-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfanyl-4-(4-pyrazin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one;(4S,5S)-5-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfanyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one?

The IUPAC name of (4S,5S)-4-[4-(2-aminobenzoyl)piperazine-1-carbonyl]-5-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(4S,5S)-5-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfanyl-4-(4-pyrazin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one;(4S,5S)-5-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfanyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one (CID 161407588) is (4S,5S)-4-[4-(2-aminobenzoyl)piperazine-1-carbonyl]-5-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(4S,5S)-5-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfanyl-4-(4-pyrazin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one;(4S,5S)-5-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfanyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one.

What is the SMILES notation for (4S,5S)-4-[4-(2-aminobenzoyl)piperazine-1-carbonyl]-5-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(4S,5S)-5-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfanyl-4-(4-pyrazin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one;(4S,5S)-5-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfanyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one?

The canonical SMILES for (4S,5S)-4-[4-(2-aminobenzoyl)piperazine-1-carbonyl]-5-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(4S,5S)-5-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfanyl-4-(4-pyrazin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one;(4S,5S)-5-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfanyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one is Cc1ccc(S[C@@]2(C(=O)N3CCN(C(=O)c4ccccc4N)CC3)CC(=O)N(Cc3ccc(Cl)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1.Cc1ccc(S[C@@]2(C(=O)N3CCN(c4cnccn4)CC3)CC(=O)N(Cc3ccc(Cl)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1.Cc1ccc(S[C@@]2(C(=O)N3CCN(c4ncccn4)CC3)CC(=O)N(Cc3ccc(Cl)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1.

What is the InChIKey of (4S,5S)-4-[4-(2-aminobenzoyl)piperazine-1-carbonyl]-5-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(4S,5S)-5-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfanyl-4-(4-pyrazin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one;(4S,5S)-5-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfanyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one?

The InChIKey is VVAVHAYGRLHVHA-RJWHMJPSSA-N. The full InChI is InChI=1S/C38H35Cl2N5O3S.2C35H32Cl2N6O2S/c1-24-6-13-28(14-7-24)49-38(37(48)44-18-16-43(17-19-44)36(47)30-4-2-3-5-32(30)41)21-34(46)45(23-25-8-10-26(39)11-9-25)35(38)31-22-42-33-20-27(40)12-15-29(31)33;1-23-3-10-27(11-4-23)46-35(33(45)41-15-17-42(18-16-41)34-38-13-2-14-39-34)20-31(44)43(22-24-5-7-25(36)8-6-24)32(35)29-21-40-30-19-26(37)9-12-28(29)30;1-23-2-9-27(10-3-23)46-35(34(45)42-16-14-41(15-17-42)31-21-38-12-13-39-31)19-32(44)43(22-24-4-6-25(36)7-5-24)33(35)29-20-40-30-18-26(37)8-11-28(29)30/h2-15,20,22,35,42H,16-19,21,23,41H2,1H3;2-14,19,21,32,40H,15-18,20,22H2,1H3;2-13,18,20-21,33,40H,14-17,19,22H2,1H3/t35-,38-;32-,35-;33-,35-/m000/s1.

What are the key properties of (4S,5S)-4-[4-(2-aminobenzoyl)piperazine-1-carbonyl]-5-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(4S,5S)-5-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfanyl-4-(4-pyrazin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one;(4S,5S)-5-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfanyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one?

(4S,5S)-4-[4-(2-aminobenzoyl)piperazine-1-carbonyl]-5-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(4S,5S)-5-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfanyl-4-(4-pyrazin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one;(4S,5S)-5-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfanyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one has a molecular weight of 2056.01 g/mol, XLogP of 21.21, 21 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-4-[4-(2-aminobenzoyl)piperazine-1-carbonyl]-5-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfanylpyrrolidin-2-one;(4S,5S)-5-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfanyl-4-(4-pyrazin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one;(4S,5S)-5-(6-chloro-1H-indol-3-yl)-1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfanyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one is sourced from PubChem (CID 161407588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).