(2S,4R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(5-pyridin-4-yl-3-pyridinyl)oxy]pyrrolidine-2-carboxylic acid

C26H34N4O6 — CID 70642811

About (2S,4R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(5-pyridin-4-yl-3-pyridinyl)oxy]pyrrolidine-2-carboxylic acid

(2S,4R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(5-pyridin-4-yl-3-pyridinyl)oxy]pyrrolidine-2-carboxylic acid (PubChem CID 70642811) has the molecular formula C26H34N4O6 and a molecular weight of 498.58 g/mol. Its IUPAC name is (2S,4R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(5-pyridin-4-yl-3-pyridinyl)oxy]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(5-pyridin-4-yl-3-pyridinyl)oxy]pyrrolidine-2-carboxylic acid
• PubChem CID: 70642811
• Molecular Formula: C26H34N4O6
• Molecular Weight: 498.58 g/mol
• Exact Mass: 498.25
• IUPAC Name: (2S,4R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(5-pyridin-4-yl-3-pyridinyl)oxy]pyrrolidine-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)NC(C(=O)N1C[C@H](Oc2cncc(-c3ccncc3)c2)C[C@H]1C(=O)O)C(C)(C)C
• InChI: InChI=1S/C26H34N4O6/c1-25(2,3)21(29-24(34)36-26(4,5)6)22(31)30-15-19(12-20(30)23(32)33)35-18-11-17(13-28-14-18)16-7-9-27-10-8-16/h7-11,13-14,19-21H,12,15H2,1-6H3,(H,29,34)(H,32,33)/t19-,20+,21?/m1/s1
• InChIKey: QLZJAFMGXUKEDI-PDYHCXRVSA-N
• XLogP: 3.52
• TPSA: 130.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.58
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(5-pyridin-4-yl-3-pyridinyl)oxy]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,4R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(5-pyridin-4-yl-3-pyridinyl)oxy]pyrrolidine-2-carboxylic acid (CID 70642811) is (2S,4R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(5-pyridin-4-yl-3-pyridinyl)oxy]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,4R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(5-pyridin-4-yl-3-pyridinyl)oxy]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,4R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(5-pyridin-4-yl-3-pyridinyl)oxy]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)NC(C(=O)N1C[C@H](Oc2cncc(-c3ccncc3)c2)C[C@H]1C(=O)O)C(C)(C)C.

What is the InChIKey of (2S,4R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(5-pyridin-4-yl-3-pyridinyl)oxy]pyrrolidine-2-carboxylic acid?

The InChIKey is QLZJAFMGXUKEDI-PDYHCXRVSA-N. The full InChI is InChI=1S/C26H34N4O6/c1-25(2,3)21(29-24(34)36-26(4,5)6)22(31)30-15-19(12-20(30)23(32)33)35-18-11-17(13-28-14-18)16-7-9-27-10-8-16/h7-11,13-14,19-21H,12,15H2,1-6H3,(H,29,34)(H,32,33)/t19-,20+,21?/m1/s1.

What are the key properties of (2S,4R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(5-pyridin-4-yl-3-pyridinyl)oxy]pyrrolidine-2-carboxylic acid?

(2S,4R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(5-pyridin-4-yl-3-pyridinyl)oxy]pyrrolidine-2-carboxylic acid has a molecular weight of 498.58 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(5-pyridin-4-yl-3-pyridinyl)oxy]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70642811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).