(4S)-2-[2-[2,6-bis[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-3-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole

C40H54N4O4 — CID 23727304

IUPAC(4S)-2-[2-[2,6-bis[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-3-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole
SMILESCC(C)(C)[C@H]1COC(c2cccc(C3=N[C@@H](C(C)(C)C)CO3)c2-c2c(C3=N[C@@H](C(C)(C)C)CO3)cccc2C2=N[C@@H](C(C)(C)C)CO2)=N1
InChIInChI=1S/C40H54N4O4/c1-37(2,3)27-19-45-33(41-27)23-15-13-16-24(34-42-28(20-46-34)38(4,5)6)31(23)32-25(35-43-29(21-47-35)39(7,8)9)17-14-18-26(32)36-44-30(22-48-36)40(10,11)12/h13-18,27-30H,19-22H2,1-12H3/t27-,28-,29-,30-/m1/s1
InChIKeyKBJQYOAXLDQRQV-SKKKGAJSSA-N
MW654.90 g/mol
LogP8.12
Rot. Bonds5

About (4S)-2-[2-[2,6-bis[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-3-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole

(4S)-2-[2-[2,6-bis[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-3-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole (PubChem CID 23727304) has the molecular formula C40H54N4O4 and a molecular weight of 654.90 g/mol. Its IUPAC name is (4S)-2-[2-[2,6-bis[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-3-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-2-[2-[2,6-bis[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-3-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole
PubChem CID23727304
Molecular FormulaC40H54N4O4
Molecular Weight654.90 g/mol
Exact Mass654.41
IUPAC Name(4S)-2-[2-[2,6-bis[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-3-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole
SMILESCC(C)(C)[C@H]1COC(c2cccc(C3=N[C@@H](C(C)(C)C)CO3)c2-c2c(C3=N[C@@H](C(C)(C)C)CO3)cccc2C2=N[C@@H](C(C)(C)C)CO2)=N1
InChIInChI=1S/C40H54N4O4/c1-37(2,3)27-19-45-33(41-27)23-15-13-16-24(34-42-28(20-46-34)38(4,5)6)31(23)32-25(35-43-29(21-47-35)39(7,8)9)17-14-18-26(32)36-44-30(22-48-36)40(10,11)12/h13-18,27-30H,19-22H2,1-12H3/t27-,28-,29-,30-/m1/s1
InChIKeyKBJQYOAXLDQRQV-SKKKGAJSSA-N
XLogP8.12
TPSA86.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.90
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (4S)-2-[2-[2,6-bis[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-3-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-[2-[2,6-bis[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-3-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-2-[2-[2,6-bis[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-3-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole (CID 23727304) is (4S)-2-[2-[2,6-bis[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-3-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-2-[2-[2,6-bis[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-3-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-2-[2-[2,6-bis[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-3-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole is CC(C)(C)[C@H]1COC(c2cccc(C3=N[C@@H](C(C)(C)C)CO3)c2-c2c(C3=N[C@@H](C(C)(C)C)CO3)cccc2C2=N[C@@H](C(C)(C)C)CO2)=N1.
What is the InChIKey of (4S)-2-[2-[2,6-bis[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-3-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole?
The InChIKey is KBJQYOAXLDQRQV-SKKKGAJSSA-N. The full InChI is InChI=1S/C40H54N4O4/c1-37(2,3)27-19-45-33(41-27)23-15-13-16-24(34-42-28(20-46-34)38(4,5)6)31(23)32-25(35-43-29(21-47-35)39(7,8)9)17-14-18-26(32)36-44-30(22-48-36)40(10,11)12/h13-18,27-30H,19-22H2,1-12H3/t27-,28-,29-,30-/m1/s1.
What are the key properties of (4S)-2-[2-[2,6-bis[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-3-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole?
(4S)-2-[2-[2,6-bis[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-3-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole has a molecular weight of 654.90 g/mol, XLogP of 8.12, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[2-[2,6-bis[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-3-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 23727304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).