2-[3-(22,28-difluoro-10,10-dimethyl-12,12-dioxo-24-oxa-12λ6-thia-5,19,30-triazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),3,15,17,20,22,25(29),26-nonaen-6-yl)phenyl]acetic acid

C35H35F2N3O5S — CID 171077548

About 2-[3-(22,28-difluoro-10,10-dimethyl-12,12-dioxo-24-oxa-12λ6-thia-5,19,30-triazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),3,15,17,20,22,25(29),26-nonaen-6-yl)phenyl]acetic acid

2-[3-(22,28-difluoro-10,10-dimethyl-12,12-dioxo-24-oxa-12λ6-thia-5,19,30-triazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),3,15,17,20,22,25(29),26-nonaen-6-yl)phenyl]acetic acid (PubChem CID 171077548) has the molecular formula C35H35F2N3O5S and a molecular weight of 647.74 g/mol. Its IUPAC name is 2-[3-(22,28-difluoro-10,10-dimethyl-12,12-dioxo-24-oxa-12λ6-thia-5,19,30-triazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),3,15,17,20,22,25(29),26-nonaen-6-yl)phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-(22,28-difluoro-10,10-dimethyl-12,12-dioxo-24-oxa-12λ6-thia-5,19,30-triazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),3,15,17,20,22,25(29),26-nonaen-6-yl)phenyl]acetic acid
• PubChem CID: 171077548
• Molecular Formula: C35H35F2N3O5S
• Molecular Weight: 647.74 g/mol
• Exact Mass: 647.23
• IUPAC Name: 2-[3-(22,28-difluoro-10,10-dimethyl-12,12-dioxo-24-oxa-12λ6-thia-5,19,30-triazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),3,15,17,20,22,25(29),26-nonaen-6-yl)phenyl]acetic acid
• SMILES: CC1(C)CCCC(c2cccc(CC(=O)O)c2)n2ccc(n2)-c2cc(ccc2F)Oc2c(F)cc3[nH]ccc3c2CCS(=O)(=O)C1
• InChI: InChI=1S/C35H35F2N3O5S/c1-35(2)13-4-7-32(23-6-3-5-22(17-23)18-33(41)42)40-15-11-30(39-40)27-19-24(8-9-28(27)36)45-34-26(12-16-46(43,44)21-35)25-10-14-38-31(25)20-29(34)37/h3,5-6,8-11,14-15,17,19-20,32,38H,4,7,12-13,16,18,21H2,1-2H3,(H,41,42)
• InChIKey: ZOVIDXNJAFWWHM-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 114.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.74
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-(22,28-difluoro-10,10-dimethyl-12,12-dioxo-24-oxa-12λ6-thia-5,19,30-triazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),3,15,17,20,22,25(29),26-nonaen-6-yl)phenyl]acetic acid?

The IUPAC name of 2-[3-(22,28-difluoro-10,10-dimethyl-12,12-dioxo-24-oxa-12λ6-thia-5,19,30-triazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),3,15,17,20,22,25(29),26-nonaen-6-yl)phenyl]acetic acid (CID 171077548) is 2-[3-(22,28-difluoro-10,10-dimethyl-12,12-dioxo-24-oxa-12λ6-thia-5,19,30-triazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),3,15,17,20,22,25(29),26-nonaen-6-yl)phenyl]acetic acid.

What is the SMILES notation for 2-[3-(22,28-difluoro-10,10-dimethyl-12,12-dioxo-24-oxa-12λ6-thia-5,19,30-triazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),3,15,17,20,22,25(29),26-nonaen-6-yl)phenyl]acetic acid?

The canonical SMILES for 2-[3-(22,28-difluoro-10,10-dimethyl-12,12-dioxo-24-oxa-12λ6-thia-5,19,30-triazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),3,15,17,20,22,25(29),26-nonaen-6-yl)phenyl]acetic acid is CC1(C)CCCC(c2cccc(CC(=O)O)c2)n2ccc(n2)-c2cc(ccc2F)Oc2c(F)cc3[nH]ccc3c2CCS(=O)(=O)C1.

What is the InChIKey of 2-[3-(22,28-difluoro-10,10-dimethyl-12,12-dioxo-24-oxa-12λ6-thia-5,19,30-triazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),3,15,17,20,22,25(29),26-nonaen-6-yl)phenyl]acetic acid?

The InChIKey is ZOVIDXNJAFWWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F2N3O5S/c1-35(2)13-4-7-32(23-6-3-5-22(17-23)18-33(41)42)40-15-11-30(39-40)27-19-24(8-9-28(27)36)45-34-26(12-16-46(43,44)21-35)25-10-14-38-31(25)20-29(34)37/h3,5-6,8-11,14-15,17,19-20,32,38H,4,7,12-13,16,18,21H2,1-2H3,(H,41,42).

What are the key properties of 2-[3-(22,28-difluoro-10,10-dimethyl-12,12-dioxo-24-oxa-12λ6-thia-5,19,30-triazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),3,15,17,20,22,25(29),26-nonaen-6-yl)phenyl]acetic acid?

2-[3-(22,28-difluoro-10,10-dimethyl-12,12-dioxo-24-oxa-12λ6-thia-5,19,30-triazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),3,15,17,20,22,25(29),26-nonaen-6-yl)phenyl]acetic acid has a molecular weight of 647.74 g/mol, XLogP of 7.49, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(22,28-difluoro-10,10-dimethyl-12,12-dioxo-24-oxa-12λ6-thia-5,19,30-triazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),3,15,17,20,22,25(29),26-nonaen-6-yl)phenyl]acetic acid is sourced from PubChem (CID 171077548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).