(4R)-2-[3-[(10-tert-butyl-5,13,13-trimethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]-5-[2,6-di(propan-2-yl)phenyl]phenyl]-4-(2,4-dimethylpentan-3-yl)-4-methyl-5H-1,3-oxazole

C54H65N3O2 — CID 170935740

About (4R)-2-[3-[(10-tert-butyl-5,13,13-trimethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]-5-[2,6-di(propan-2-yl)phenyl]phenyl]-4-(2,4-dimethylpentan-3-yl)-4-methyl-5H-1,3-oxazole

(4R)-2-[3-[(10-tert-butyl-5,13,13-trimethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]-5-[2,6-di(propan-2-yl)phenyl]phenyl]-4-(2,4-dimethylpentan-3-yl)-4-methyl-5H-1,3-oxazole (PubChem CID 170935740) has the molecular formula C54H65N3O2 and a molecular weight of 788.13 g/mol. Its IUPAC name is (4R)-2-[3-[(10-tert-butyl-5,13,13-trimethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]-5-[2,6-di(propan-2-yl)phenyl]phenyl]-4-(2,4-dimethylpentan-3-yl)-4-methyl-5H-1,3-oxazole.

Molecular Properties

• Compound Name: (4R)-2-[3-[(10-tert-butyl-5,13,13-trimethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]-5-[2,6-di(propan-2-yl)phenyl]phenyl]-4-(2,4-dimethylpentan-3-yl)-4-methyl-5H-1,3-oxazole
• PubChem CID: 170935740
• Molecular Formula: C54H65N3O2
• Molecular Weight: 788.13 g/mol
• Exact Mass: 787.51
• IUPAC Name: (4R)-2-[3-[(10-tert-butyl-5,13,13-trimethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]-5-[2,6-di(propan-2-yl)phenyl]phenyl]-4-(2,4-dimethylpentan-3-yl)-4-methyl-5H-1,3-oxazole
• SMILES: Cc1cc2c3cc(C(C)(C)C)cc4c3n(c2cc1Oc1cc(C2=N[C@](C)(C(C(C)C)C(C)C)CO2)cc(-c2c(C(C)C)cccc2C(C)C)c1)-c1ncccc1C4(C)C
• InChI: InChI=1S/C54H65N3O2/c1-30(2)39-18-16-19-40(31(3)4)47(39)35-23-36(51-56-54(15,29-58-51)48(32(5)6)33(7)8)25-38(24-35)59-46-28-45-41(22-34(46)9)42-26-37(52(10,11)12)27-44-49(42)57(45)50-43(53(44,13)14)20-17-21-55-50/h16-28,30-33,48H,29H2,1-15H3/t54-/m0/s1
• InChIKey: AWOWCMUHCXBBHA-XSMLMOGHSA-N
• XLogP: 14.59
• TPSA: 48.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.13
LogP ≤ 5	14.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4R)-2-[3-[(10-tert-butyl-5,13,13-trimethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]-5-[2,6-di(propan-2-yl)phenyl]phenyl]-4-(2,4-dimethylpentan-3-yl)-4-methyl-5H-1,3-oxazole?

The IUPAC name of (4R)-2-[3-[(10-tert-butyl-5,13,13-trimethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]-5-[2,6-di(propan-2-yl)phenyl]phenyl]-4-(2,4-dimethylpentan-3-yl)-4-methyl-5H-1,3-oxazole (CID 170935740) is (4R)-2-[3-[(10-tert-butyl-5,13,13-trimethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]-5-[2,6-di(propan-2-yl)phenyl]phenyl]-4-(2,4-dimethylpentan-3-yl)-4-methyl-5H-1,3-oxazole.

What is the SMILES notation for (4R)-2-[3-[(10-tert-butyl-5,13,13-trimethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]-5-[2,6-di(propan-2-yl)phenyl]phenyl]-4-(2,4-dimethylpentan-3-yl)-4-methyl-5H-1,3-oxazole?

The canonical SMILES for (4R)-2-[3-[(10-tert-butyl-5,13,13-trimethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]-5-[2,6-di(propan-2-yl)phenyl]phenyl]-4-(2,4-dimethylpentan-3-yl)-4-methyl-5H-1,3-oxazole is Cc1cc2c3cc(C(C)(C)C)cc4c3n(c2cc1Oc1cc(C2=N[C@](C)(C(C(C)C)C(C)C)CO2)cc(-c2c(C(C)C)cccc2C(C)C)c1)-c1ncccc1C4(C)C.

What is the InChIKey of (4R)-2-[3-[(10-tert-butyl-5,13,13-trimethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]-5-[2,6-di(propan-2-yl)phenyl]phenyl]-4-(2,4-dimethylpentan-3-yl)-4-methyl-5H-1,3-oxazole?

The InChIKey is AWOWCMUHCXBBHA-XSMLMOGHSA-N. The full InChI is InChI=1S/C54H65N3O2/c1-30(2)39-18-16-19-40(31(3)4)47(39)35-23-36(51-56-54(15,29-58-51)48(32(5)6)33(7)8)25-38(24-35)59-46-28-45-41(22-34(46)9)42-26-37(52(10,11)12)27-44-49(42)57(45)50-43(53(44,13)14)20-17-21-55-50/h16-28,30-33,48H,29H2,1-15H3/t54-/m0/s1.

What are the key properties of (4R)-2-[3-[(10-tert-butyl-5,13,13-trimethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]-5-[2,6-di(propan-2-yl)phenyl]phenyl]-4-(2,4-dimethylpentan-3-yl)-4-methyl-5H-1,3-oxazole?

(4R)-2-[3-[(10-tert-butyl-5,13,13-trimethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]-5-[2,6-di(propan-2-yl)phenyl]phenyl]-4-(2,4-dimethylpentan-3-yl)-4-methyl-5H-1,3-oxazole has a molecular weight of 788.13 g/mol, XLogP of 14.59, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-2-[3-[(10-tert-butyl-5,13,13-trimethyl-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-4-yl)oxy]-5-[2,6-di(propan-2-yl)phenyl]phenyl]-4-(2,4-dimethylpentan-3-yl)-4-methyl-5H-1,3-oxazole is sourced from PubChem (CID 170935740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).