2-[(3R,5R,6S)-6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(3-chlorophenyl)-3-methyl-1-(3-methyl-1-propan-2-ylsulfonylbutan-2-yl)-2-oxopiperidin-3-yl]acetic acid

C29H39Cl2NO5S — CID 129154002

About 2-[(3R,5R,6S)-6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(3-chlorophenyl)-3-methyl-1-(3-methyl-1-propan-2-ylsulfonylbutan-2-yl)-2-oxopiperidin-3-yl]acetic acid

2-[(3R,5R,6S)-6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(3-chlorophenyl)-3-methyl-1-(3-methyl-1-propan-2-ylsulfonylbutan-2-yl)-2-oxopiperidin-3-yl]acetic acid (PubChem CID 129154002) has the molecular formula C29H39Cl2NO5S and a molecular weight of 584.61 g/mol. Its IUPAC name is 2-[(3R,5R,6S)-6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(3-chlorophenyl)-3-methyl-1-(3-methyl-1-propan-2-ylsulfonylbutan-2-yl)-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,5R,6S)-6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(3-chlorophenyl)-3-methyl-1-(3-methyl-1-propan-2-ylsulfonylbutan-2-yl)-2-oxopiperidin-3-yl]acetic acid
• PubChem CID: 129154002
• Molecular Formula: C29H39Cl2NO5S
• Molecular Weight: 584.61 g/mol
• Exact Mass: 583.19
• IUPAC Name: 2-[(3R,5R,6S)-6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(3-chlorophenyl)-3-methyl-1-(3-methyl-1-propan-2-ylsulfonylbutan-2-yl)-2-oxopiperidin-3-yl]acetic acid
• SMILES: C=C(/C=C\C(Cl)=C/C)[C@@H]1[C@@H](c2cccc(Cl)c2)C[C@](C)(CC(=O)O)C(=O)N1C(CS(=O)(=O)C(C)C)C(C)C
• InChI: InChI=1S/C29H39Cl2NO5S/c1-8-22(30)13-12-20(6)27-24(21-10-9-11-23(31)14-21)15-29(7,16-26(33)34)28(35)32(27)25(18(2)3)17-38(36,37)19(4)5/h8-14,18-19,24-25,27H,6,15-17H2,1-5,7H3,(H,33,34)/b13-12-,22-8+/t24-,25?,27-,29-/m1/s1
• InChIKey: DCYKWKZKTVGCNG-HMNARIPOSA-N
• XLogP: 6.61
• TPSA: 91.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.61
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5R,6S)-6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(3-chlorophenyl)-3-methyl-1-(3-methyl-1-propan-2-ylsulfonylbutan-2-yl)-2-oxopiperidin-3-yl]acetic acid?

The IUPAC name of 2-[(3R,5R,6S)-6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(3-chlorophenyl)-3-methyl-1-(3-methyl-1-propan-2-ylsulfonylbutan-2-yl)-2-oxopiperidin-3-yl]acetic acid (CID 129154002) is 2-[(3R,5R,6S)-6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(3-chlorophenyl)-3-methyl-1-(3-methyl-1-propan-2-ylsulfonylbutan-2-yl)-2-oxopiperidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(3R,5R,6S)-6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(3-chlorophenyl)-3-methyl-1-(3-methyl-1-propan-2-ylsulfonylbutan-2-yl)-2-oxopiperidin-3-yl]acetic acid?

The canonical SMILES for 2-[(3R,5R,6S)-6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(3-chlorophenyl)-3-methyl-1-(3-methyl-1-propan-2-ylsulfonylbutan-2-yl)-2-oxopiperidin-3-yl]acetic acid is C=C(/C=C\C(Cl)=C/C)[C@@H]1[C@@H](c2cccc(Cl)c2)C[C@](C)(CC(=O)O)C(=O)N1C(CS(=O)(=O)C(C)C)C(C)C.

What is the InChIKey of 2-[(3R,5R,6S)-6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(3-chlorophenyl)-3-methyl-1-(3-methyl-1-propan-2-ylsulfonylbutan-2-yl)-2-oxopiperidin-3-yl]acetic acid?

The InChIKey is DCYKWKZKTVGCNG-HMNARIPOSA-N. The full InChI is InChI=1S/C29H39Cl2NO5S/c1-8-22(30)13-12-20(6)27-24(21-10-9-11-23(31)14-21)15-29(7,16-26(33)34)28(35)32(27)25(18(2)3)17-38(36,37)19(4)5/h8-14,18-19,24-25,27H,6,15-17H2,1-5,7H3,(H,33,34)/b13-12-,22-8+/t24-,25?,27-,29-/m1/s1.

What are the key properties of 2-[(3R,5R,6S)-6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(3-chlorophenyl)-3-methyl-1-(3-methyl-1-propan-2-ylsulfonylbutan-2-yl)-2-oxopiperidin-3-yl]acetic acid?

2-[(3R,5R,6S)-6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(3-chlorophenyl)-3-methyl-1-(3-methyl-1-propan-2-ylsulfonylbutan-2-yl)-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 584.61 g/mol, XLogP of 6.61, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,5R,6S)-6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(3-chlorophenyl)-3-methyl-1-(3-methyl-1-propan-2-ylsulfonylbutan-2-yl)-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 129154002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).