(2S)-3-[3-(22,28-difluoro-3,6,10,10-tetramethyl-12,12-dioxo-24-oxa-12λ6-thia-3,4,11,19,30-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

C37H41F2N5O5S — CID 176798837

About (2S)-3-[3-(22,28-difluoro-3,6,10,10-tetramethyl-12,12-dioxo-24-oxa-12λ6-thia-3,4,11,19,30-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

(2S)-3-[3-(22,28-difluoro-3,6,10,10-tetramethyl-12,12-dioxo-24-oxa-12λ6-thia-3,4,11,19,30-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 176798837) has the molecular formula C37H41F2N5O5S and a molecular weight of 705.83 g/mol. Its IUPAC name is (2S)-3-[3-(22,28-difluoro-3,6,10,10-tetramethyl-12,12-dioxo-24-oxa-12λ6-thia-3,4,11,19,30-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: (2S)-3-[3-(22,28-difluoro-3,6,10,10-tetramethyl-12,12-dioxo-24-oxa-12λ6-thia-3,4,11,19,30-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: 176798837
• Molecular Formula: C37H41F2N5O5S
• Molecular Weight: 705.83 g/mol
• Exact Mass: 705.28
• IUPAC Name: (2S)-3-[3-(22,28-difluoro-3,6,10,10-tetramethyl-12,12-dioxo-24-oxa-12λ6-thia-3,4,11,19,30-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: C[C@@H](Cc1cccc(C2(C)CCCC(C)(C)NS(=O)(=O)CCc3c(c(F)cc4[nH]ccc34)Oc3ccc(F)c(c3)-c3nc2nn3C)c1)C(=O)O
• InChI: InChI=1S/C37H41F2N5O5S/c1-22(34(45)46)18-23-8-6-9-24(19-23)37(4)15-7-14-36(2,3)43-50(47,48)17-13-27-26-12-16-40-31(26)21-30(39)32(27)49-25-10-11-29(38)28(20-25)33-41-35(37)42-44(33)5/h6,8-12,16,19-22,40,43H,7,13-15,17-18H2,1-5H3,(H,45,46)/t22-,37?/m0/s1
• InChIKey: SBNPSZWAUNTMNZ-HEKMFECPSA-N
• XLogP: 7.03
• TPSA: 139.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.83
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-(22,28-difluoro-3,6,10,10-tetramethyl-12,12-dioxo-24-oxa-12λ6-thia-3,4,11,19,30-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 (2S)-3-[3-(22,28-difluoro-3,6,10,10-tetramethyl-12,12-dioxo-24-oxa-12λ6-thia-3,4,11,19,30-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 176798837) is (2S)-3-[3-(22,28-difluoro-3,6,10,10-tetramethyl-12,12-dioxo-24-oxa-12λ6-thia-3,4,11,19,30-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 (2S)-3-[3-(22,28-difluoro-3,6,10,10-tetramethyl-12,12-dioxo-24-oxa-12λ6-thia-3,4,11,19,30-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 (2S)-3-[3-(22,28-difluoro-3,6,10,10-tetramethyl-12,12-dioxo-24-oxa-12λ6-thia-3,4,11,19,30-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 C[C@@H](Cc1cccc(C2(C)CCCC(C)(C)NS(=O)(=O)CCc3c(c(F)cc4[nH]ccc34)Oc3ccc(F)c(c3)-c3nc2nn3C)c1)C(=O)O.

What is the InChIKey of (2S)-3-[3-(22,28-difluoro-3,6,10,10-tetramethyl-12,12-dioxo-24-oxa-12λ6-thia-3,4,11,19,30-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 SBNPSZWAUNTMNZ-HEKMFECPSA-N. The full InChI is InChI=1S/C37H41F2N5O5S/c1-22(34(45)46)18-23-8-6-9-24(19-23)37(4)15-7-14-36(2,3)43-50(47,48)17-13-27-26-12-16-40-31(26)21-30(39)32(27)49-25-10-11-29(38)28(20-25)33-41-35(37)42-44(33)5/h6,8-12,16,19-22,40,43H,7,13-15,17-18H2,1-5H3,(H,45,46)/t22-,37?/m0/s1.

What are the key properties of (2S)-3-[3-(22,28-difluoro-3,6,10,10-tetramethyl-12,12-dioxo-24-oxa-12λ6-thia-3,4,11,19,30-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?

(2S)-3-[3-(22,28-difluoro-3,6,10,10-tetramethyl-12,12-dioxo-24-oxa-12λ6-thia-3,4,11,19,30-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 705.83 g/mol, XLogP of 7.03, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[3-(22,28-difluoro-3,6,10,10-tetramethyl-12,12-dioxo-24-oxa-12λ6-thia-3,4,11,19,30-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 176798837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).