2-[(3S,5R)-3-amino-5-[(3Z,5E)-6-chlorohepta-1,3,5-trien-4-yl]-6-(4-chlorophenyl)-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]-2-oxopiperidin-3-yl]acetic acid

C28H38Cl2N2O5S — CID 129034469

About 2-[(3S,5R)-3-amino-5-[(3Z,5E)-6-chlorohepta-1,3,5-trien-4-yl]-6-(4-chlorophenyl)-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]-2-oxopiperidin-3-yl]acetic acid

2-[(3S,5R)-3-amino-5-[(3Z,5E)-6-chlorohepta-1,3,5-trien-4-yl]-6-(4-chlorophenyl)-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]-2-oxopiperidin-3-yl]acetic acid (PubChem CID 129034469) has the molecular formula C28H38Cl2N2O5S and a molecular weight of 585.59 g/mol. Its IUPAC name is 2-[(3S,5R)-3-amino-5-[(3Z,5E)-6-chlorohepta-1,3,5-trien-4-yl]-6-(4-chlorophenyl)-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,5R)-3-amino-5-[(3Z,5E)-6-chlorohepta-1,3,5-trien-4-yl]-6-(4-chlorophenyl)-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]-2-oxopiperidin-3-yl]acetic acid
• PubChem CID: 129034469
• Molecular Formula: C28H38Cl2N2O5S
• Molecular Weight: 585.59 g/mol
• Exact Mass: 584.19
• IUPAC Name: 2-[(3S,5R)-3-amino-5-[(3Z,5E)-6-chlorohepta-1,3,5-trien-4-yl]-6-(4-chlorophenyl)-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]-2-oxopiperidin-3-yl]acetic acid
• SMILES: C=C/C=C(\C=C(/C)Cl)[C@H]1C[C@](N)(CC(=O)O)C(=O)N([C@H](CS(=O)(=O)C(C)C)C(C)C)C1c1ccc(Cl)cc1
• InChI: InChI=1S/C28H38Cl2N2O5S/c1-7-8-21(13-19(6)29)23-14-28(31,15-25(33)34)27(35)32(26(23)20-9-11-22(30)12-10-20)24(17(2)3)16-38(36,37)18(4)5/h7-13,17-18,23-24,26H,1,14-16,31H2,2-6H3,(H,33,34)/b19-13+,21-8+/t23-,24-,26?,28+/m1/s1
• InChIKey: OPVPRMKDTFEVMP-MMAGLUCDSA-N
• XLogP: 5.50
• TPSA: 117.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.59
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5R)-3-amino-5-[(3Z,5E)-6-chlorohepta-1,3,5-trien-4-yl]-6-(4-chlorophenyl)-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]-2-oxopiperidin-3-yl]acetic acid?

The IUPAC name of 2-[(3S,5R)-3-amino-5-[(3Z,5E)-6-chlorohepta-1,3,5-trien-4-yl]-6-(4-chlorophenyl)-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]-2-oxopiperidin-3-yl]acetic acid (CID 129034469) is 2-[(3S,5R)-3-amino-5-[(3Z,5E)-6-chlorohepta-1,3,5-trien-4-yl]-6-(4-chlorophenyl)-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]-2-oxopiperidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(3S,5R)-3-amino-5-[(3Z,5E)-6-chlorohepta-1,3,5-trien-4-yl]-6-(4-chlorophenyl)-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]-2-oxopiperidin-3-yl]acetic acid?

The canonical SMILES for 2-[(3S,5R)-3-amino-5-[(3Z,5E)-6-chlorohepta-1,3,5-trien-4-yl]-6-(4-chlorophenyl)-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]-2-oxopiperidin-3-yl]acetic acid is C=C/C=C(\C=C(/C)Cl)[C@H]1C[C@](N)(CC(=O)O)C(=O)N([C@H](CS(=O)(=O)C(C)C)C(C)C)C1c1ccc(Cl)cc1.

What is the InChIKey of 2-[(3S,5R)-3-amino-5-[(3Z,5E)-6-chlorohepta-1,3,5-trien-4-yl]-6-(4-chlorophenyl)-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]-2-oxopiperidin-3-yl]acetic acid?

The InChIKey is OPVPRMKDTFEVMP-MMAGLUCDSA-N. The full InChI is InChI=1S/C28H38Cl2N2O5S/c1-7-8-21(13-19(6)29)23-14-28(31,15-25(33)34)27(35)32(26(23)20-9-11-22(30)12-10-20)24(17(2)3)16-38(36,37)18(4)5/h7-13,17-18,23-24,26H,1,14-16,31H2,2-6H3,(H,33,34)/b19-13+,21-8+/t23-,24-,26?,28+/m1/s1.

What are the key properties of 2-[(3S,5R)-3-amino-5-[(3Z,5E)-6-chlorohepta-1,3,5-trien-4-yl]-6-(4-chlorophenyl)-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]-2-oxopiperidin-3-yl]acetic acid?

2-[(3S,5R)-3-amino-5-[(3Z,5E)-6-chlorohepta-1,3,5-trien-4-yl]-6-(4-chlorophenyl)-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 585.59 g/mol, XLogP of 5.50, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,5R)-3-amino-5-[(3Z,5E)-6-chlorohepta-1,3,5-trien-4-yl]-6-(4-chlorophenyl)-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 129034469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).