3-[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]-4-oxo-2,2-diphenylpentanoic acid

C29H36N2O6 — CID 175263182

About 3-[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]-4-oxo-2,2-diphenylpentanoic acid

3-[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]-4-oxo-2,2-diphenylpentanoic acid (PubChem CID 175263182) has the molecular formula C29H36N2O6 and a molecular weight of 508.62 g/mol. Its IUPAC name is 3-[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]-4-oxo-2,2-diphenylpentanoic acid.

Molecular Properties

• Compound Name: 3-[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]-4-oxo-2,2-diphenylpentanoic acid
• PubChem CID: 175263182
• Molecular Formula: C29H36N2O6
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.26
• IUPAC Name: 3-[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]-4-oxo-2,2-diphenylpentanoic acid
• SMILES: CC(=O)C(C1CCCN1C(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C(=O)O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C29H36N2O6/c1-19(30-27(36)37-28(3,4)5)25(33)31-18-12-17-23(31)24(20(2)32)29(26(34)35,21-13-8-6-9-14-21)22-15-10-7-11-16-22/h6-11,13-16,19,23-24H,12,17-18H2,1-5H3,(H,30,36)(H,34,35)/t19-,23?,24?/m0/s1
• InChIKey: XICINSSTXWSOLG-HLJPNSHOSA-N
• XLogP: 4.17
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]-4-oxo-2,2-diphenylpentanoic acid?

The IUPAC name of 3-[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]-4-oxo-2,2-diphenylpentanoic acid (CID 175263182) is 3-[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]-4-oxo-2,2-diphenylpentanoic acid.

What is the SMILES notation for 3-[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]-4-oxo-2,2-diphenylpentanoic acid?

The canonical SMILES for 3-[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]-4-oxo-2,2-diphenylpentanoic acid is CC(=O)C(C1CCCN1C(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C(=O)O)(c1ccccc1)c1ccccc1.

What is the InChIKey of 3-[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]-4-oxo-2,2-diphenylpentanoic acid?

The InChIKey is XICINSSTXWSOLG-HLJPNSHOSA-N. The full InChI is InChI=1S/C29H36N2O6/c1-19(30-27(36)37-28(3,4)5)25(33)31-18-12-17-23(31)24(20(2)32)29(26(34)35,21-13-8-6-9-14-21)22-15-10-7-11-16-22/h6-11,13-16,19,23-24H,12,17-18H2,1-5H3,(H,30,36)(H,34,35)/t19-,23?,24?/m0/s1.

What are the key properties of 3-[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]-4-oxo-2,2-diphenylpentanoic acid?

3-[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]-4-oxo-2,2-diphenylpentanoic acid has a molecular weight of 508.62 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]-4-oxo-2,2-diphenylpentanoic acid is sourced from PubChem (CID 175263182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).