(2R)-5-imidazol-1-yl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]pentanoic acid

C26H38N4O6 — CID 57214887

About (2R)-5-imidazol-1-yl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]pentanoic acid

(2R)-5-imidazol-1-yl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]pentanoic acid (PubChem CID 57214887) has the molecular formula C26H38N4O6 and a molecular weight of 502.61 g/mol. Its IUPAC name is (2R)-5-imidazol-1-yl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2R)-5-imidazol-1-yl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]pentanoic acid
• PubChem CID: 57214887
• Molecular Formula: C26H38N4O6
• Molecular Weight: 502.61 g/mol
• Exact Mass: 502.28
• IUPAC Name: (2R)-5-imidazol-1-yl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]pentanoic acid
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)N[C@H](CCCn1ccnc1)C(=O)O
• InChI: InChI=1S/C26H38N4O6/c1-25(2,3)35-19-11-9-18(10-12-19)16-21(29-24(34)36-26(4,5)6)22(31)28-20(23(32)33)8-7-14-30-15-13-27-17-30/h9-13,15,17,20-21H,7-8,14,16H2,1-6H3,(H,28,31)(H,29,34)(H,32,33)/t20-,21+/m1/s1
• InChIKey: USGRZJYEOKSIGI-RTWAWAEBSA-N
• XLogP: 3.55
• TPSA: 131.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.61
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-5-imidazol-1-yl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]pentanoic acid?

The IUPAC name of (2R)-5-imidazol-1-yl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]pentanoic acid (CID 57214887) is (2R)-5-imidazol-1-yl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]pentanoic acid.

What is the SMILES notation for (2R)-5-imidazol-1-yl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]pentanoic acid?

The canonical SMILES for (2R)-5-imidazol-1-yl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]pentanoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)N[C@H](CCCn1ccnc1)C(=O)O.

What is the InChIKey of (2R)-5-imidazol-1-yl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]pentanoic acid?

The InChIKey is USGRZJYEOKSIGI-RTWAWAEBSA-N. The full InChI is InChI=1S/C26H38N4O6/c1-25(2,3)35-19-11-9-18(10-12-19)16-21(29-24(34)36-26(4,5)6)22(31)28-20(23(32)33)8-7-14-30-15-13-27-17-30/h9-13,15,17,20-21H,7-8,14,16H2,1-6H3,(H,28,31)(H,29,34)(H,32,33)/t20-,21+/m1/s1.

What are the key properties of (2R)-5-imidazol-1-yl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]pentanoic acid?

(2R)-5-imidazol-1-yl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]pentanoic acid has a molecular weight of 502.61 g/mol, XLogP of 3.55, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-5-imidazol-1-yl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]pentanoic acid is sourced from PubChem (CID 57214887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).