(2R)-2-[[(2E,5S,6R,7E)-5-[(2S)-2-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-4-methylpentanoyl]oxy-6-methyl-8-phenylocta-2,7-dienoyl]amino]-3-phenylpropanoic acid

C40H54N2O9 — CID 11802887

About (2R)-2-[[(2E,5S,6R,7E)-5-[(2S)-2-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-4-methylpentanoyl]oxy-6-methyl-8-phenylocta-2,7-dienoyl]amino]-3-phenylpropanoic acid

(2R)-2-[[(2E,5S,6R,7E)-5-[(2S)-2-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-4-methylpentanoyl]oxy-6-methyl-8-phenylocta-2,7-dienoyl]amino]-3-phenylpropanoic acid (PubChem CID 11802887) has the molecular formula C40H54N2O9 and a molecular weight of 706.88 g/mol. Its IUPAC name is (2R)-2-[[(2E,5S,6R,7E)-5-[(2S)-2-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-4-methylpentanoyl]oxy-6-methyl-8-phenylocta-2,7-dienoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2E,5S,6R,7E)-5-[(2S)-2-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-4-methylpentanoyl]oxy-6-methyl-8-phenylocta-2,7-dienoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 11802887
• Molecular Formula: C40H54N2O9
• Molecular Weight: 706.88 g/mol
• Exact Mass: 706.38
• IUPAC Name: (2R)-2-[[(2E,5S,6R,7E)-5-[(2S)-2-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-4-methylpentanoyl]oxy-6-methyl-8-phenylocta-2,7-dienoyl]amino]-3-phenylpropanoic acid
• SMILES: CC(C)C[C@H](OC(=O)C(C)(C)CNC(=O)OC(C)(C)C)C(=O)O[C@@H](C/C=C/C(=O)N[C@H](Cc1ccccc1)C(=O)O)[C@H](C)/C=C/c1ccccc1
• InChI: InChI=1S/C40H54N2O9/c1-27(2)24-33(50-37(47)40(7,8)26-41-38(48)51-39(4,5)6)36(46)49-32(28(3)22-23-29-16-11-9-12-17-29)20-15-21-34(43)42-31(35(44)45)25-30-18-13-10-14-19-30/h9-19,21-23,27-28,31-33H,20,24-26H2,1-8H3,(H,41,48)(H,42,43)(H,44,45)/b21-15+,23-22+/t28-,31-,32+,33+/m1/s1
• InChIKey: QWQNKEYVYMNOMB-WANRYQFHSA-N
• XLogP: 6.51
• TPSA: 157.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.88
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2E,5S,6R,7E)-5-[(2S)-2-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-4-methylpentanoyl]oxy-6-methyl-8-phenylocta-2,7-dienoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2R)-2-[[(2E,5S,6R,7E)-5-[(2S)-2-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-4-methylpentanoyl]oxy-6-methyl-8-phenylocta-2,7-dienoyl]amino]-3-phenylpropanoic acid (CID 11802887) is (2R)-2-[[(2E,5S,6R,7E)-5-[(2S)-2-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-4-methylpentanoyl]oxy-6-methyl-8-phenylocta-2,7-dienoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2R)-2-[[(2E,5S,6R,7E)-5-[(2S)-2-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-4-methylpentanoyl]oxy-6-methyl-8-phenylocta-2,7-dienoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2R)-2-[[(2E,5S,6R,7E)-5-[(2S)-2-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-4-methylpentanoyl]oxy-6-methyl-8-phenylocta-2,7-dienoyl]amino]-3-phenylpropanoic acid is CC(C)C[C@H](OC(=O)C(C)(C)CNC(=O)OC(C)(C)C)C(=O)O[C@@H](C/C=C/C(=O)N[C@H](Cc1ccccc1)C(=O)O)[C@H](C)/C=C/c1ccccc1.

What is the InChIKey of (2R)-2-[[(2E,5S,6R,7E)-5-[(2S)-2-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-4-methylpentanoyl]oxy-6-methyl-8-phenylocta-2,7-dienoyl]amino]-3-phenylpropanoic acid?

The InChIKey is QWQNKEYVYMNOMB-WANRYQFHSA-N. The full InChI is InChI=1S/C40H54N2O9/c1-27(2)24-33(50-37(47)40(7,8)26-41-38(48)51-39(4,5)6)36(46)49-32(28(3)22-23-29-16-11-9-12-17-29)20-15-21-34(43)42-31(35(44)45)25-30-18-13-10-14-19-30/h9-19,21-23,27-28,31-33H,20,24-26H2,1-8H3,(H,41,48)(H,42,43)(H,44,45)/b21-15+,23-22+/t28-,31-,32+,33+/m1/s1.

What are the key properties of (2R)-2-[[(2E,5S,6R,7E)-5-[(2S)-2-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-4-methylpentanoyl]oxy-6-methyl-8-phenylocta-2,7-dienoyl]amino]-3-phenylpropanoic acid?

(2R)-2-[[(2E,5S,6R,7E)-5-[(2S)-2-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-4-methylpentanoyl]oxy-6-methyl-8-phenylocta-2,7-dienoyl]amino]-3-phenylpropanoic acid has a molecular weight of 706.88 g/mol, XLogP of 6.51, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2E,5S,6R,7E)-5-[(2S)-2-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-4-methylpentanoyl]oxy-6-methyl-8-phenylocta-2,7-dienoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 11802887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).