3-[2-methoxy-3-(21,22,28-trifluoro-3,6,10,10-tetramethyl-24-oxa-12-thia-3,4,19,30-tetrazapentacyclo[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]propanoic acid

C38H41F3N4O4S — CID 174272268

About 3-[2-methoxy-3-(21,22,28-trifluoro-3,6,10,10-tetramethyl-24-oxa-12-thia-3,4,19,30-tetrazapentacyclo[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]propanoic acid

3-[2-methoxy-3-(21,22,28-trifluoro-3,6,10,10-tetramethyl-24-oxa-12-thia-3,4,19,30-tetrazapentacyclo[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]propanoic acid (PubChem CID 174272268) has the molecular formula C38H41F3N4O4S and a molecular weight of 706.83 g/mol. Its IUPAC name is 3-[2-methoxy-3-(21,22,28-trifluoro-3,6,10,10-tetramethyl-24-oxa-12-thia-3,4,19,30-tetrazapentacyclo[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]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-methoxy-3-(21,22,28-trifluoro-3,6,10,10-tetramethyl-24-oxa-12-thia-3,4,19,30-tetrazapentacyclo[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]propanoic acid
• PubChem CID: 174272268
• Molecular Formula: C38H41F3N4O4S
• Molecular Weight: 706.83 g/mol
• Exact Mass: 706.28
• IUPAC Name: 3-[2-methoxy-3-(21,22,28-trifluoro-3,6,10,10-tetramethyl-24-oxa-12-thia-3,4,19,30-tetrazapentacyclo[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]propanoic acid
• SMILES: COc1c(CCC(=O)O)cccc1C1(C)CCCC(C)(C)CSCCc2c(c(F)c(F)c3[nH]ccc23)Oc2ccc(F)c(c2)-c2nc1nn2C
• InChI: InChI=1S/C38H41F3N4O4S/c1-37(2)16-7-17-38(3,27-9-6-8-22(33(27)48-5)10-13-29(46)47)36-43-35(45(4)44-36)26-20-23(11-12-28(26)39)49-34-25(15-19-50-21-37)24-14-18-42-32(24)30(40)31(34)41/h6,8-9,11-12,14,18,20,42H,7,10,13,15-17,19,21H2,1-5H3,(H,46,47)
• InChIKey: IRQAQAGMOHCKIA-UHFFFAOYSA-N
• XLogP: 8.99
• TPSA: 102.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.83
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxy-3-(21,22,28-trifluoro-3,6,10,10-tetramethyl-24-oxa-12-thia-3,4,19,30-tetrazapentacyclo[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]propanoic acid?

The IUPAC name of 3-[2-methoxy-3-(21,22,28-trifluoro-3,6,10,10-tetramethyl-24-oxa-12-thia-3,4,19,30-tetrazapentacyclo[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]propanoic acid (CID 174272268) is 3-[2-methoxy-3-(21,22,28-trifluoro-3,6,10,10-tetramethyl-24-oxa-12-thia-3,4,19,30-tetrazapentacyclo[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]propanoic acid.

What is the SMILES notation for 3-[2-methoxy-3-(21,22,28-trifluoro-3,6,10,10-tetramethyl-24-oxa-12-thia-3,4,19,30-tetrazapentacyclo[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]propanoic acid?

The canonical SMILES for 3-[2-methoxy-3-(21,22,28-trifluoro-3,6,10,10-tetramethyl-24-oxa-12-thia-3,4,19,30-tetrazapentacyclo[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]propanoic acid is COc1c(CCC(=O)O)cccc1C1(C)CCCC(C)(C)CSCCc2c(c(F)c(F)c3[nH]ccc23)Oc2ccc(F)c(c2)-c2nc1nn2C.

What is the InChIKey of 3-[2-methoxy-3-(21,22,28-trifluoro-3,6,10,10-tetramethyl-24-oxa-12-thia-3,4,19,30-tetrazapentacyclo[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]propanoic acid?

The InChIKey is IRQAQAGMOHCKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41F3N4O4S/c1-37(2)16-7-17-38(3,27-9-6-8-22(33(27)48-5)10-13-29(46)47)36-43-35(45(4)44-36)26-20-23(11-12-28(26)39)49-34-25(15-19-50-21-37)24-14-18-42-32(24)30(40)31(34)41/h6,8-9,11-12,14,18,20,42H,7,10,13,15-17,19,21H2,1-5H3,(H,46,47).

What are the key properties of 3-[2-methoxy-3-(21,22,28-trifluoro-3,6,10,10-tetramethyl-24-oxa-12-thia-3,4,19,30-tetrazapentacyclo[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]propanoic acid?

3-[2-methoxy-3-(21,22,28-trifluoro-3,6,10,10-tetramethyl-24-oxa-12-thia-3,4,19,30-tetrazapentacyclo[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]propanoic acid has a molecular weight of 706.83 g/mol, XLogP of 8.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-methoxy-3-(21,22,28-trifluoro-3,6,10,10-tetramethyl-24-oxa-12-thia-3,4,19,30-tetrazapentacyclo[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]propanoic acid is sourced from PubChem (CID 174272268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).