(2S)-3-[3-(21,22-difluoro-3,10,10-trimethyl-12,12-dioxo-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)phenyl]-2-methylpropanoic acid

C37H41F2N5O4S — CID 174271565

About (2S)-3-[3-(21,22-difluoro-3,10,10-trimethyl-12,12-dioxo-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)phenyl]-2-methylpropanoic acid

(2S)-3-[3-(21,22-difluoro-3,10,10-trimethyl-12,12-dioxo-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)phenyl]-2-methylpropanoic acid (PubChem CID 174271565) has the molecular formula C37H41F2N5O4S and a molecular weight of 689.83 g/mol. Its IUPAC name is (2S)-3-[3-(21,22-difluoro-3,10,10-trimethyl-12,12-dioxo-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)phenyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[3-(21,22-difluoro-3,10,10-trimethyl-12,12-dioxo-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)phenyl]-2-methylpropanoic acid
• PubChem CID: 174271565
• Molecular Formula: C37H41F2N5O4S
• Molecular Weight: 689.83 g/mol
• Exact Mass: 689.28
• IUPAC Name: (2S)-3-[3-(21,22-difluoro-3,10,10-trimethyl-12,12-dioxo-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)phenyl]-2-methylpropanoic acid
• SMILES: C[C@@H](Cc1cccc(C2CCCC(C)(C)CS(=O)(=O)CCc3c(c(F)c(F)c4[nH]ccc34)Cc3ccnc(c3)-c3nc2nn3C)c1)C(=O)O
• InChI: InChI=1S/C37H41F2N5O4S/c1-22(36(45)46)17-23-7-5-8-25(18-23)26-9-6-13-37(2,3)21-49(47,48)16-12-27-28-11-15-41-33(28)32(39)31(38)29(27)19-24-10-14-40-30(20-24)35-42-34(26)43-44(35)4/h5,7-8,10-11,14-15,18,20,22,26,41H,6,9,12-13,16-17,19,21H2,1-4H3,(H,45,46)/t22-,26?/m0/s1
• InChIKey: UBJMPXZBTLNMGD-CHQVSRGASA-N
• XLogP: 6.79
• TPSA: 130.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.83
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-(21,22-difluoro-3,10,10-trimethyl-12,12-dioxo-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)phenyl]-2-methylpropanoic acid?

The IUPAC name of (2S)-3-[3-(21,22-difluoro-3,10,10-trimethyl-12,12-dioxo-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)phenyl]-2-methylpropanoic acid (CID 174271565) is (2S)-3-[3-(21,22-difluoro-3,10,10-trimethyl-12,12-dioxo-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)phenyl]-2-methylpropanoic acid.

What is the SMILES notation for (2S)-3-[3-(21,22-difluoro-3,10,10-trimethyl-12,12-dioxo-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)phenyl]-2-methylpropanoic acid?

The canonical SMILES for (2S)-3-[3-(21,22-difluoro-3,10,10-trimethyl-12,12-dioxo-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)phenyl]-2-methylpropanoic acid is C[C@@H](Cc1cccc(C2CCCC(C)(C)CS(=O)(=O)CCc3c(c(F)c(F)c4[nH]ccc34)Cc3ccnc(c3)-c3nc2nn3C)c1)C(=O)O.

What is the InChIKey of (2S)-3-[3-(21,22-difluoro-3,10,10-trimethyl-12,12-dioxo-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)phenyl]-2-methylpropanoic acid?

The InChIKey is UBJMPXZBTLNMGD-CHQVSRGASA-N. The full InChI is InChI=1S/C37H41F2N5O4S/c1-22(36(45)46)17-23-7-5-8-25(18-23)26-9-6-13-37(2,3)21-49(47,48)16-12-27-28-11-15-41-33(28)32(39)31(38)29(27)19-24-10-14-40-30(20-24)35-42-34(26)43-44(35)4/h5,7-8,10-11,14-15,18,20,22,26,41H,6,9,12-13,16-17,19,21H2,1-4H3,(H,45,46)/t22-,26?/m0/s1.

What are the key properties of (2S)-3-[3-(21,22-difluoro-3,10,10-trimethyl-12,12-dioxo-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)phenyl]-2-methylpropanoic acid?

(2S)-3-[3-(21,22-difluoro-3,10,10-trimethyl-12,12-dioxo-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)phenyl]-2-methylpropanoic acid has a molecular weight of 689.83 g/mol, XLogP of 6.79, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[3-(21,22-difluoro-3,10,10-trimethyl-12,12-dioxo-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)phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 174271565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).