3-[3-[(6R)-21,22-difluoro-3,6,10,10-tetramethyl-24-oxa-12-thia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]-2-methylpropanoic acid

C37H41F2N5O3S — CID 174270957

About 3-[3-[(6R)-21,22-difluoro-3,6,10,10-tetramethyl-24-oxa-12-thia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]-2-methylpropanoic acid

3-[3-[(6R)-21,22-difluoro-3,6,10,10-tetramethyl-24-oxa-12-thia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]-2-methylpropanoic acid (PubChem CID 174270957) has the molecular formula C37H41F2N5O3S and a molecular weight of 673.83 g/mol. Its IUPAC name is 3-[3-[(6R)-21,22-difluoro-3,6,10,10-tetramethyl-24-oxa-12-thia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 3-[3-[(6R)-21,22-difluoro-3,6,10,10-tetramethyl-24-oxa-12-thia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]-2-methylpropanoic acid
• PubChem CID: 174270957
• Molecular Formula: C37H41F2N5O3S
• Molecular Weight: 673.83 g/mol
• Exact Mass: 673.29
• IUPAC Name: 3-[3-[(6R)-21,22-difluoro-3,6,10,10-tetramethyl-24-oxa-12-thia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]-2-methylpropanoic acid
• SMILES: CC(Cc1cccc([C@@]2(C)CCCC(C)(C)CSCCc3c(c(F)c(F)c4[nH]ccc34)Oc3ccnc(c3)-c3nc2nn3C)c1)C(=O)O
• InChI: InChI=1S/C37H41F2N5O3S/c1-22(34(45)46)18-23-8-6-9-24(19-23)37(4)14-7-13-36(2,3)21-48-17-12-27-26-11-16-41-31(26)29(38)30(39)32(27)47-25-10-15-40-28(20-25)33-42-35(37)43-44(33)5/h6,8-11,15-16,19-20,22,41H,7,12-14,17-18,21H2,1-5H3,(H,45,46)/t22?,37-/m1/s1
• InChIKey: FQPHAFHGIGXDDK-PJEKPIEYSA-N
• XLogP: 8.48
• TPSA: 105.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.83
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(6R)-21,22-difluoro-3,6,10,10-tetramethyl-24-oxa-12-thia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]-2-methylpropanoic acid?

The IUPAC name of 3-[3-[(6R)-21,22-difluoro-3,6,10,10-tetramethyl-24-oxa-12-thia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]-2-methylpropanoic acid (CID 174270957) is 3-[3-[(6R)-21,22-difluoro-3,6,10,10-tetramethyl-24-oxa-12-thia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]-2-methylpropanoic acid.

What is the SMILES notation for 3-[3-[(6R)-21,22-difluoro-3,6,10,10-tetramethyl-24-oxa-12-thia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]-2-methylpropanoic acid?

The canonical SMILES for 3-[3-[(6R)-21,22-difluoro-3,6,10,10-tetramethyl-24-oxa-12-thia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]-2-methylpropanoic acid is CC(Cc1cccc([C@@]2(C)CCCC(C)(C)CSCCc3c(c(F)c(F)c4[nH]ccc34)Oc3ccnc(c3)-c3nc2nn3C)c1)C(=O)O.

What is the InChIKey of 3-[3-[(6R)-21,22-difluoro-3,6,10,10-tetramethyl-24-oxa-12-thia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]-2-methylpropanoic acid?

The InChIKey is FQPHAFHGIGXDDK-PJEKPIEYSA-N. The full InChI is InChI=1S/C37H41F2N5O3S/c1-22(34(45)46)18-23-8-6-9-24(19-23)37(4)14-7-13-36(2,3)21-48-17-12-27-26-11-16-41-31(26)29(38)30(39)32(27)47-25-10-15-40-28(20-25)33-42-35(37)43-44(33)5/h6,8-11,15-16,19-20,22,41H,7,12-14,17-18,21H2,1-5H3,(H,45,46)/t22?,37-/m1/s1.

What are the key properties of 3-[3-[(6R)-21,22-difluoro-3,6,10,10-tetramethyl-24-oxa-12-thia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]-2-methylpropanoic acid?

3-[3-[(6R)-21,22-difluoro-3,6,10,10-tetramethyl-24-oxa-12-thia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]-2-methylpropanoic acid has a molecular weight of 673.83 g/mol, XLogP of 8.48, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(6R)-21,22-difluoro-3,6,10,10-tetramethyl-24-oxa-12-thia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 174270957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).