(E,2S,7R,8S)-2-benzyl-7-hydroxy-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9-[4-(2-methylpropoxy)phenyl]non-4-enoic acid

C32H45NO6 — CID 142884181

About (E,2S,7R,8S)-2-benzyl-7-hydroxy-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9-[4-(2-methylpropoxy)phenyl]non-4-enoic acid

(E,2S,7R,8S)-2-benzyl-7-hydroxy-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9-[4-(2-methylpropoxy)phenyl]non-4-enoic acid (PubChem CID 142884181) has the molecular formula C32H45NO6 and a molecular weight of 539.71 g/mol. Its IUPAC name is (E,2S,7R,8S)-2-benzyl-7-hydroxy-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9-[4-(2-methylpropoxy)phenyl]non-4-enoic acid.

Molecular Properties

• Compound Name: (E,2S,7R,8S)-2-benzyl-7-hydroxy-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9-[4-(2-methylpropoxy)phenyl]non-4-enoic acid
• PubChem CID: 142884181
• Molecular Formula: C32H45NO6
• Molecular Weight: 539.71 g/mol
• Exact Mass: 539.32
• IUPAC Name: (E,2S,7R,8S)-2-benzyl-7-hydroxy-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9-[4-(2-methylpropoxy)phenyl]non-4-enoic acid
• SMILES: CC(C)COc1ccc(C[C@@H]([C@H](O)C/C=C/C[C@@H](Cc2ccccc2)C(=O)O)N(C)C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C32H45NO6/c1-23(2)22-38-27-18-16-25(17-19-27)21-28(33(6)31(37)39-32(3,4)5)29(34)15-11-10-14-26(30(35)36)20-24-12-8-7-9-13-24/h7-13,16-19,23,26,28-29,34H,14-15,20-22H2,1-6H3,(H,35,36)/b11-10+/t26-,28-,29+/m0/s1
• InChIKey: SUVJRLUZTZTQEF-XCFFNOMESA-N
• XLogP: 6.14
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.71
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E,2S,7R,8S)-2-benzyl-7-hydroxy-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9-[4-(2-methylpropoxy)phenyl]non-4-enoic acid?

The IUPAC name of (E,2S,7R,8S)-2-benzyl-7-hydroxy-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9-[4-(2-methylpropoxy)phenyl]non-4-enoic acid (CID 142884181) is (E,2S,7R,8S)-2-benzyl-7-hydroxy-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9-[4-(2-methylpropoxy)phenyl]non-4-enoic acid.

What is the SMILES notation for (E,2S,7R,8S)-2-benzyl-7-hydroxy-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9-[4-(2-methylpropoxy)phenyl]non-4-enoic acid?

The canonical SMILES for (E,2S,7R,8S)-2-benzyl-7-hydroxy-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9-[4-(2-methylpropoxy)phenyl]non-4-enoic acid is CC(C)COc1ccc(C[C@@H]([C@H](O)C/C=C/C[C@@H](Cc2ccccc2)C(=O)O)N(C)C(=O)OC(C)(C)C)cc1.

What is the InChIKey of (E,2S,7R,8S)-2-benzyl-7-hydroxy-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9-[4-(2-methylpropoxy)phenyl]non-4-enoic acid?

The InChIKey is SUVJRLUZTZTQEF-XCFFNOMESA-N. The full InChI is InChI=1S/C32H45NO6/c1-23(2)22-38-27-18-16-25(17-19-27)21-28(33(6)31(37)39-32(3,4)5)29(34)15-11-10-14-26(30(35)36)20-24-12-8-7-9-13-24/h7-13,16-19,23,26,28-29,34H,14-15,20-22H2,1-6H3,(H,35,36)/b11-10+/t26-,28-,29+/m0/s1.

What are the key properties of (E,2S,7R,8S)-2-benzyl-7-hydroxy-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9-[4-(2-methylpropoxy)phenyl]non-4-enoic acid?

(E,2S,7R,8S)-2-benzyl-7-hydroxy-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9-[4-(2-methylpropoxy)phenyl]non-4-enoic acid has a molecular weight of 539.71 g/mol, XLogP of 6.14, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E,2S,7R,8S)-2-benzyl-7-hydroxy-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9-[4-(2-methylpropoxy)phenyl]non-4-enoic acid is sourced from PubChem (CID 142884181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).