(4S)-2-[3-[2-isocyano-3-[3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]phenyl]phenyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole

C31H31N3O2 — CID 102374903

About (4S)-2-[3-[2-isocyano-3-[3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]phenyl]phenyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole

(4S)-2-[3-[2-isocyano-3-[3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]phenyl]phenyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole (PubChem CID 102374903) has the molecular formula C31H31N3O2 and a molecular weight of 477.61 g/mol. Its IUPAC name is (4S)-2-[3-[2-isocyano-3-[3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]phenyl]phenyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole.

Molecular Properties

• Compound Name: (4S)-2-[3-[2-isocyano-3-[3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]phenyl]phenyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
• PubChem CID: 102374903
• Molecular Formula: C31H31N3O2
• Molecular Weight: 477.61 g/mol
• Exact Mass: 477.24
• IUPAC Name: (4S)-2-[3-[2-isocyano-3-[3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]phenyl]phenyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
• SMILES: [C-]#[N+]c1c(-c2cccc(C3=N[C@@H](C(C)C)CO3)c2)cccc1-c1cccc(C2=N[C@@H](C(C)C)CO2)c1
• InChI: InChI=1S/C31H31N3O2/c1-19(2)27-17-35-30(33-27)23-11-6-9-21(15-23)25-13-8-14-26(29(25)32-5)22-10-7-12-24(16-22)31-34-28(18-36-31)20(3)4/h6-16,19-20,27-28H,17-18H2,1-4H3/t27-,28-/m1/s1
• InChIKey: AFXCEUYZQNTWBD-VSGBNLITSA-N
• XLogP: 7.17
• TPSA: 47.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.61
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-2-[3-[2-isocyano-3-[3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]phenyl]phenyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole?

The IUPAC name of (4S)-2-[3-[2-isocyano-3-[3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]phenyl]phenyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole (CID 102374903) is (4S)-2-[3-[2-isocyano-3-[3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]phenyl]phenyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole.

What is the SMILES notation for (4S)-2-[3-[2-isocyano-3-[3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]phenyl]phenyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole?

The canonical SMILES for (4S)-2-[3-[2-isocyano-3-[3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]phenyl]phenyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole is [C-]#[N+]c1c(-c2cccc(C3=N[C@@H](C(C)C)CO3)c2)cccc1-c1cccc(C2=N[C@@H](C(C)C)CO2)c1.

What is the InChIKey of (4S)-2-[3-[2-isocyano-3-[3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]phenyl]phenyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole?

The InChIKey is AFXCEUYZQNTWBD-VSGBNLITSA-N. The full InChI is InChI=1S/C31H31N3O2/c1-19(2)27-17-35-30(33-27)23-11-6-9-21(15-23)25-13-8-14-26(29(25)32-5)22-10-7-12-24(16-22)31-34-28(18-36-31)20(3)4/h6-16,19-20,27-28H,17-18H2,1-4H3/t27-,28-/m1/s1.

What are the key properties of (4S)-2-[3-[2-isocyano-3-[3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]phenyl]phenyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole?

(4S)-2-[3-[2-isocyano-3-[3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]phenyl]phenyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole has a molecular weight of 477.61 g/mol, XLogP of 7.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-[3-[2-isocyano-3-[3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]phenyl]phenyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 102374903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).