(2S)-3-[5-(22-fluoro-3,6,10,10-tetramethyl-12,12-dioxo-24-oxa-12λ6-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)-3-pyridinyl]-2-methylpropanoic acid

C36H41FN6O5S — CID 171076836

About (2S)-3-[5-(22-fluoro-3,6,10,10-tetramethyl-12,12-dioxo-24-oxa-12λ6-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)-3-pyridinyl]-2-methylpropanoic acid

(2S)-3-[5-(22-fluoro-3,6,10,10-tetramethyl-12,12-dioxo-24-oxa-12λ6-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)-3-pyridinyl]-2-methylpropanoic acid (PubChem CID 171076836) has the molecular formula C36H41FN6O5S and a molecular weight of 688.83 g/mol. Its IUPAC name is (2S)-3-[5-(22-fluoro-3,6,10,10-tetramethyl-12,12-dioxo-24-oxa-12λ6-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)-3-pyridinyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[5-(22-fluoro-3,6,10,10-tetramethyl-12,12-dioxo-24-oxa-12λ6-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)-3-pyridinyl]-2-methylpropanoic acid
• PubChem CID: 171076836
• Molecular Formula: C36H41FN6O5S
• Molecular Weight: 688.83 g/mol
• Exact Mass: 688.28
• IUPAC Name: (2S)-3-[5-(22-fluoro-3,6,10,10-tetramethyl-12,12-dioxo-24-oxa-12λ6-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)-3-pyridinyl]-2-methylpropanoic acid
• SMILES: C[C@@H](Cc1cncc(C2(C)CCCC(C)(C)CS(=O)(=O)CCc3c(c(F)cc4[nH]ccc34)Oc3ccnc(c3)-c3nc2nn3C)c1)C(=O)O
• InChI: InChI=1S/C36H41FN6O5S/c1-22(33(44)45)15-23-16-24(20-38-19-23)36(4)11-6-10-35(2,3)21-49(46,47)14-9-27-26-8-13-39-29(26)18-28(37)31(27)48-25-7-12-40-30(17-25)32-41-34(36)42-43(32)5/h7-8,12-13,16-20,22,39H,6,9-11,14-15,21H2,1-5H3,(H,44,45)/t22-,36?/m0/s1
• InChIKey: GLELPGGCFOPOCH-SABIYNJPSA-N
• XLogP: 6.42
• TPSA: 152.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.83
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[5-(22-fluoro-3,6,10,10-tetramethyl-12,12-dioxo-24-oxa-12λ6-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)-3-pyridinyl]-2-methylpropanoic acid?

The IUPAC name of (2S)-3-[5-(22-fluoro-3,6,10,10-tetramethyl-12,12-dioxo-24-oxa-12λ6-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)-3-pyridinyl]-2-methylpropanoic acid (CID 171076836) is (2S)-3-[5-(22-fluoro-3,6,10,10-tetramethyl-12,12-dioxo-24-oxa-12λ6-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)-3-pyridinyl]-2-methylpropanoic acid.

What is the SMILES notation for (2S)-3-[5-(22-fluoro-3,6,10,10-tetramethyl-12,12-dioxo-24-oxa-12λ6-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)-3-pyridinyl]-2-methylpropanoic acid?

The canonical SMILES for (2S)-3-[5-(22-fluoro-3,6,10,10-tetramethyl-12,12-dioxo-24-oxa-12λ6-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)-3-pyridinyl]-2-methylpropanoic acid is C[C@@H](Cc1cncc(C2(C)CCCC(C)(C)CS(=O)(=O)CCc3c(c(F)cc4[nH]ccc34)Oc3ccnc(c3)-c3nc2nn3C)c1)C(=O)O.

What is the InChIKey of (2S)-3-[5-(22-fluoro-3,6,10,10-tetramethyl-12,12-dioxo-24-oxa-12λ6-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)-3-pyridinyl]-2-methylpropanoic acid?

The InChIKey is GLELPGGCFOPOCH-SABIYNJPSA-N. The full InChI is InChI=1S/C36H41FN6O5S/c1-22(33(44)45)15-23-16-24(20-38-19-23)36(4)11-6-10-35(2,3)21-49(46,47)14-9-27-26-8-13-39-29(26)18-28(37)31(27)48-25-7-12-40-30(17-25)32-41-34(36)42-43(32)5/h7-8,12-13,16-20,22,39H,6,9-11,14-15,21H2,1-5H3,(H,44,45)/t22-,36?/m0/s1.

What are the key properties of (2S)-3-[5-(22-fluoro-3,6,10,10-tetramethyl-12,12-dioxo-24-oxa-12λ6-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)-3-pyridinyl]-2-methylpropanoic acid?

(2S)-3-[5-(22-fluoro-3,6,10,10-tetramethyl-12,12-dioxo-24-oxa-12λ6-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)-3-pyridinyl]-2-methylpropanoic acid has a molecular weight of 688.83 g/mol, XLogP of 6.42, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[5-(22-fluoro-3,6,10,10-tetramethyl-12,12-dioxo-24-oxa-12λ6-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)-3-pyridinyl]-2-methylpropanoic acid is sourced from PubChem (CID 171076836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).