2-[(2S,5R,6R)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonylanilino)ethyl]-3-oxo-6-[(3E)-penta-1,3-dien-3-yl]morpholin-2-yl]acetic acid

C31H35ClN2O6S — CID 89490861

About 2-[(2S,5R,6R)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonylanilino)ethyl]-3-oxo-6-[(3E)-penta-1,3-dien-3-yl]morpholin-2-yl]acetic acid

2-[(2S,5R,6R)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonylanilino)ethyl]-3-oxo-6-[(3E)-penta-1,3-dien-3-yl]morpholin-2-yl]acetic acid (PubChem CID 89490861) has the molecular formula C31H35ClN2O6S and a molecular weight of 599.15 g/mol. Its IUPAC name is 2-[(2S,5R,6R)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonylanilino)ethyl]-3-oxo-6-[(3E)-penta-1,3-dien-3-yl]morpholin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S,5R,6R)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonylanilino)ethyl]-3-oxo-6-[(3E)-penta-1,3-dien-3-yl]morpholin-2-yl]acetic acid
• PubChem CID: 89490861
• Molecular Formula: C31H35ClN2O6S
• Molecular Weight: 599.15 g/mol
• Exact Mass: 598.19
• IUPAC Name: 2-[(2S,5R,6R)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonylanilino)ethyl]-3-oxo-6-[(3E)-penta-1,3-dien-3-yl]morpholin-2-yl]acetic acid
• SMILES: C=C/C(=C\C)[C@H]1O[C@@H](CC(=O)O)C(=O)N([C@H](CN(c2ccccc2)S(=O)(=O)C2CC2)C2CC2)[C@@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C31H35ClN2O6S/c1-3-20(4-2)30-29(22-12-14-23(32)15-13-22)34(31(37)27(40-30)18-28(35)36)26(21-10-11-21)19-33(24-8-6-5-7-9-24)41(38,39)25-16-17-25/h3-9,12-15,21,25-27,29-30H,1,10-11,16-19H2,2H3,(H,35,36)/b20-4+/t26-,27+,29-,30-/m1/s1
• InChIKey: IZGPLACXKIWZMS-YKFRYIDMSA-N
• XLogP: 5.36
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.15
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
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-[(2S,5R,6R)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonylanilino)ethyl]-3-oxo-6-[(3E)-penta-1,3-dien-3-yl]morpholin-2-yl]acetic acid?

The IUPAC name of 2-[(2S,5R,6R)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonylanilino)ethyl]-3-oxo-6-[(3E)-penta-1,3-dien-3-yl]morpholin-2-yl]acetic acid (CID 89490861) is 2-[(2S,5R,6R)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonylanilino)ethyl]-3-oxo-6-[(3E)-penta-1,3-dien-3-yl]morpholin-2-yl]acetic acid.

What is the SMILES notation for 2-[(2S,5R,6R)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonylanilino)ethyl]-3-oxo-6-[(3E)-penta-1,3-dien-3-yl]morpholin-2-yl]acetic acid?

The canonical SMILES for 2-[(2S,5R,6R)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonylanilino)ethyl]-3-oxo-6-[(3E)-penta-1,3-dien-3-yl]morpholin-2-yl]acetic acid is C=C/C(=C\C)[C@H]1O[C@@H](CC(=O)O)C(=O)N([C@H](CN(c2ccccc2)S(=O)(=O)C2CC2)C2CC2)[C@@H]1c1ccc(Cl)cc1.

What is the InChIKey of 2-[(2S,5R,6R)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonylanilino)ethyl]-3-oxo-6-[(3E)-penta-1,3-dien-3-yl]morpholin-2-yl]acetic acid?

The InChIKey is IZGPLACXKIWZMS-YKFRYIDMSA-N. The full InChI is InChI=1S/C31H35ClN2O6S/c1-3-20(4-2)30-29(22-12-14-23(32)15-13-22)34(31(37)27(40-30)18-28(35)36)26(21-10-11-21)19-33(24-8-6-5-7-9-24)41(38,39)25-16-17-25/h3-9,12-15,21,25-27,29-30H,1,10-11,16-19H2,2H3,(H,35,36)/b20-4+/t26-,27+,29-,30-/m1/s1.

What are the key properties of 2-[(2S,5R,6R)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonylanilino)ethyl]-3-oxo-6-[(3E)-penta-1,3-dien-3-yl]morpholin-2-yl]acetic acid?

2-[(2S,5R,6R)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonylanilino)ethyl]-3-oxo-6-[(3E)-penta-1,3-dien-3-yl]morpholin-2-yl]acetic acid has a molecular weight of 599.15 g/mol, XLogP of 5.36, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,5R,6R)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonylanilino)ethyl]-3-oxo-6-[(3E)-penta-1,3-dien-3-yl]morpholin-2-yl]acetic acid is sourced from PubChem (CID 89490861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).