(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(2R)-5-oxo-1-phenyl-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]butanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-[(2R)-5-oxo-1-phenyl-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]heptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-[(2R)-5-oxo-1-phenyl-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]hexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-[(2R)-5-oxo-1-phenyl-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]pentanamide

C127H151Cl4N13O12S4 — CID 159587192

About (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(2R)-5-oxo-1-phenyl-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]butanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-[(2R)-5-oxo-1-phenyl-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]heptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-[(2R)-5-oxo-1-phenyl-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]hexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-[(2R)-5-oxo-1-phenyl-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]pentanamide

(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(2R)-5-oxo-1-phenyl-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]butanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-[(2R)-5-oxo-1-phenyl-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]heptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-[(2R)-5-oxo-1-phenyl-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]hexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-[(2R)-5-oxo-1-phenyl-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]pentanamide (PubChem CID 159587192) has the molecular formula C127H151Cl4N13O12S4 and a molecular weight of 2321.76 g/mol. Its IUPAC name is (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(2R)-5-oxo-1-phenyl-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]butanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-[(2R)-5-oxo-1-phenyl-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]heptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-[(2R)-5-oxo-1-phenyl-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]hexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-[(2R)-5-oxo-1-phenyl-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]pentanamide.

Molecular Properties

• Compound Name: (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(2R)-5-oxo-1-phenyl-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]butanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-[(2R)-5-oxo-1-phenyl-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]heptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-[(2R)-5-oxo-1-phenyl-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]hexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-[(2R)-5-oxo-1-phenyl-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]pentanamide
• PubChem CID: 159587192
• Molecular Formula: C127H151Cl4N13O12S4
• Molecular Weight: 2321.76 g/mol
• Exact Mass: 2317.92
• IUPAC Name: (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(2R)-5-oxo-1-phenyl-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]butanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-[(2R)-5-oxo-1-phenyl-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]heptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-[(2R)-5-oxo-1-phenyl-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]hexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-[(2R)-5-oxo-1-phenyl-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]pentanamide
• SMILES: C=C(CN1CCCC1)C(=O)CC[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)CC)Cc1nc2ccc(Cl)cc2s1.C=C(CN1CCCC1)C(=O)CC[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)CCC)Cc1nc2ccc(Cl)cc2s1.C=C(CN1CCCC1)C(=O)CC[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)NC)Cc1nc2ccc(Cl)cc2s1.C=C(CN1CCCC1)C(=O)CC[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)=O)Cc1nc2ccc(Cl)cc2s1
• InChI: InChI=1S/C33H40ClN3O3S.C32H38ClN3O3S.C31H37ClN4O3S.C31H36ClN3O3S/c1-3-9-28(38)19-25(20-32-36-29-14-12-26(34)21-31(29)41-32)33(40)35-27(18-24-10-5-4-6-11-24)13-15-30(39)23(2)22-37-16-7-8-17-37;1-3-27(37)18-24(19-31-35-28-13-11-25(33)20-30(28)40-31)32(39)34-26(17-23-9-5-4-6-10-23)12-14-29(38)22(2)21-36-15-7-8-16-36;1-21(20-36-14-6-7-15-36)27(37)13-11-25(16-22-8-4-3-5-9-22)34-31(39)23(17-29(38)33-2)18-30-35-26-12-10-24(32)19-28(26)40-30;1-21(20-35-14-6-7-15-35)28(37)13-11-26(17-23-8-4-3-5-9-23)33-31(38)24(16-22(2)36)18-30-34-27-12-10-25(32)19-29(27)39-30/h4-6,10-12,14,21,25,27H,2-3,7-9,13,15-20,22H2,1H3,(H,35,40);4-6,9-11,13,20,24,26H,2-3,7-8,12,14-19,21H2,1H3,(H,34,39);3-5,8-10,12,19,23,25H,1,6-7,11,13-18,20H2,2H3,(H,33,38)(H,34,39);3-5,8-10,12,19,24,26H,1,6-7,11,13-18,20H2,2H3,(H,33,38)/t25-,27+;24-,26+;23-,25+;24-,26+/m0000/s1
• InChIKey: MJTQRWRJFFUFLB-JTQJKRAMSA-N
• XLogP: 23.59
• TPSA: 329.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 59
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2321.76
LogP ≤ 5	23.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(2R)-5-oxo-1-phenyl-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]butanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-[(2R)-5-oxo-1-phenyl-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]heptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-[(2R)-5-oxo-1-phenyl-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]hexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-[(2R)-5-oxo-1-phenyl-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]pentanamide?

The IUPAC name of (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(2R)-5-oxo-1-phenyl-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]butanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-[(2R)-5-oxo-1-phenyl-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]heptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-[(2R)-5-oxo-1-phenyl-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]hexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-[(2R)-5-oxo-1-phenyl-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]pentanamide (CID 159587192) is (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(2R)-5-oxo-1-phenyl-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]butanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-[(2R)-5-oxo-1-phenyl-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]heptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-[(2R)-5-oxo-1-phenyl-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]hexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-[(2R)-5-oxo-1-phenyl-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]pentanamide.

What is the SMILES notation for (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(2R)-5-oxo-1-phenyl-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]butanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-[(2R)-5-oxo-1-phenyl-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]heptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-[(2R)-5-oxo-1-phenyl-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]hexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-[(2R)-5-oxo-1-phenyl-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]pentanamide?

The canonical SMILES for (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(2R)-5-oxo-1-phenyl-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]butanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-[(2R)-5-oxo-1-phenyl-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]heptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-[(2R)-5-oxo-1-phenyl-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]hexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-[(2R)-5-oxo-1-phenyl-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]pentanamide is C=C(CN1CCCC1)C(=O)CC[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)CC)Cc1nc2ccc(Cl)cc2s1.C=C(CN1CCCC1)C(=O)CC[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)CCC)Cc1nc2ccc(Cl)cc2s1.C=C(CN1CCCC1)C(=O)CC[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)NC)Cc1nc2ccc(Cl)cc2s1.C=C(CN1CCCC1)C(=O)CC[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)=O)Cc1nc2ccc(Cl)cc2s1.

What is the InChIKey of (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(2R)-5-oxo-1-phenyl-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]butanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-[(2R)-5-oxo-1-phenyl-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]heptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-[(2R)-5-oxo-1-phenyl-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]hexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-[(2R)-5-oxo-1-phenyl-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]pentanamide?

The InChIKey is MJTQRWRJFFUFLB-JTQJKRAMSA-N. The full InChI is InChI=1S/C33H40ClN3O3S.C32H38ClN3O3S.C31H37ClN4O3S.C31H36ClN3O3S/c1-3-9-28(38)19-25(20-32-36-29-14-12-26(34)21-31(29)41-32)33(40)35-27(18-24-10-5-4-6-11-24)13-15-30(39)23(2)22-37-16-7-8-17-37;1-3-27(37)18-24(19-31-35-28-13-11-25(33)20-30(28)40-31)32(39)34-26(17-23-9-5-4-6-10-23)12-14-29(38)22(2)21-36-15-7-8-16-36;1-21(20-36-14-6-7-15-36)27(37)13-11-25(16-22-8-4-3-5-9-22)34-31(39)23(17-29(38)33-2)18-30-35-26-12-10-24(32)19-28(26)40-30;1-21(20-35-14-6-7-15-35)28(37)13-11-26(17-23-8-4-3-5-9-23)33-31(38)24(16-22(2)36)18-30-34-27-12-10-25(32)19-29(27)39-30/h4-6,10-12,14,21,25,27H,2-3,7-9,13,15-20,22H2,1H3,(H,35,40);4-6,9-11,13,20,24,26H,2-3,7-8,12,14-19,21H2,1H3,(H,34,39);3-5,8-10,12,19,23,25H,1,6-7,11,13-18,20H2,2H3,(H,33,38)(H,34,39);3-5,8-10,12,19,24,26H,1,6-7,11,13-18,20H2,2H3,(H,33,38)/t25-,27+;24-,26+;23-,25+;24-,26+/m0000/s1.

What are the key properties of (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(2R)-5-oxo-1-phenyl-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]butanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-[(2R)-5-oxo-1-phenyl-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]heptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-[(2R)-5-oxo-1-phenyl-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]hexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-[(2R)-5-oxo-1-phenyl-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]pentanamide?

(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(2R)-5-oxo-1-phenyl-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]butanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-[(2R)-5-oxo-1-phenyl-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]heptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-[(2R)-5-oxo-1-phenyl-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]hexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-[(2R)-5-oxo-1-phenyl-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]pentanamide has a molecular weight of 2321.76 g/mol, XLogP of 23.59, 59 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N'-methyl-N-[(2R)-5-oxo-1-phenyl-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]butanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-[(2R)-5-oxo-1-phenyl-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]heptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-[(2R)-5-oxo-1-phenyl-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]hexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-[(2R)-5-oxo-1-phenyl-6-(pyrrolidin-1-ylmethyl)hept-6-en-2-yl]pentanamide is sourced from PubChem (CID 159587192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).