(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[3-[3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]-2-pyridinyl]amino]pentanoic acid

C31H33N5O7 — CID 90714189

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[3-[3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]-2-pyridinyl]amino]pentanoic acid

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[3-[3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]-2-pyridinyl]amino]pentanoic acid (PubChem CID 90714189) has the molecular formula C31H33N5O7 and a molecular weight of 587.63 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[3-[3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]-2-pyridinyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[3-[3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]-2-pyridinyl]amino]pentanoic acid
• PubChem CID: 90714189
• Molecular Formula: C31H33N5O7
• Molecular Weight: 587.63 g/mol
• Exact Mass: 587.24
• IUPAC Name: (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[3-[3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]-2-pyridinyl]amino]pentanoic acid
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCC(=O)Nc1ncccc1-c1cc(Cc2ccc(COc3ccccn3)cc2)no1)C(=O)O
• InChI: InChI=1S/C31H33N5O7/c1-31(2,3)42-30(40)34-24(29(38)39)13-14-26(37)35-28-23(7-6-16-33-28)25-18-22(36-43-25)17-20-9-11-21(12-10-20)19-41-27-8-4-5-15-32-27/h4-12,15-16,18,24H,13-14,17,19H2,1-3H3,(H,34,40)(H,38,39)(H,33,35,37)/t24-/m0/s1
• InChIKey: QXMWOOOXYAPSLJ-DEOSSOPVSA-N
• XLogP: 5.00
• TPSA: 165.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.63
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[3-[3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]-2-pyridinyl]amino]pentanoic acid?

The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[3-[3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]-2-pyridinyl]amino]pentanoic acid (CID 90714189) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[3-[3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]-2-pyridinyl]amino]pentanoic acid.

What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[3-[3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]-2-pyridinyl]amino]pentanoic acid?

The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[3-[3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]-2-pyridinyl]amino]pentanoic acid is CC(C)(C)OC(=O)N[C@@H](CCC(=O)Nc1ncccc1-c1cc(Cc2ccc(COc3ccccn3)cc2)no1)C(=O)O.

What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[3-[3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]-2-pyridinyl]amino]pentanoic acid?

The InChIKey is QXMWOOOXYAPSLJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H33N5O7/c1-31(2,3)42-30(40)34-24(29(38)39)13-14-26(37)35-28-23(7-6-16-33-28)25-18-22(36-43-25)17-20-9-11-21(12-10-20)19-41-27-8-4-5-15-32-27/h4-12,15-16,18,24H,13-14,17,19H2,1-3H3,(H,34,40)(H,38,39)(H,33,35,37)/t24-/m0/s1.

What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[3-[3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]-2-pyridinyl]amino]pentanoic acid?

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[3-[3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]-2-pyridinyl]amino]pentanoic acid has a molecular weight of 587.63 g/mol, XLogP of 5.00, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[3-[3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]-2-pyridinyl]amino]pentanoic acid is sourced from PubChem (CID 90714189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).