3-[3-(23,29-difluoro-6,10,10,12-tetramethyl-13-oxo-25-oxa-3,12,18,20,31-pentazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2,4,16,18,21,23,26(30),27-nonaen-6-yl)phenyl]propanoic acid

C38H41F2N5O4 — CID 174249932

About 3-[3-(23,29-difluoro-6,10,10,12-tetramethyl-13-oxo-25-oxa-3,12,18,20,31-pentazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2,4,16,18,21,23,26(30),27-nonaen-6-yl)phenyl]propanoic acid

3-[3-(23,29-difluoro-6,10,10,12-tetramethyl-13-oxo-25-oxa-3,12,18,20,31-pentazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2,4,16,18,21,23,26(30),27-nonaen-6-yl)phenyl]propanoic acid (PubChem CID 174249932) has the molecular formula C38H41F2N5O4 and a molecular weight of 669.77 g/mol. Its IUPAC name is 3-[3-(23,29-difluoro-6,10,10,12-tetramethyl-13-oxo-25-oxa-3,12,18,20,31-pentazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2,4,16,18,21,23,26(30),27-nonaen-6-yl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-(23,29-difluoro-6,10,10,12-tetramethyl-13-oxo-25-oxa-3,12,18,20,31-pentazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2,4,16,18,21,23,26(30),27-nonaen-6-yl)phenyl]propanoic acid
• PubChem CID: 174249932
• Molecular Formula: C38H41F2N5O4
• Molecular Weight: 669.77 g/mol
• Exact Mass: 669.31
• IUPAC Name: 3-[3-(23,29-difluoro-6,10,10,12-tetramethyl-13-oxo-25-oxa-3,12,18,20,31-pentazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2,4,16,18,21,23,26(30),27-nonaen-6-yl)phenyl]propanoic acid
• SMILES: CN1CC(C)(C)CCCC(C)(c2cccc(CCC(=O)O)c2)c2cnc([nH]2)-c2cc(ccc2F)Oc2c(F)cc3[nH]cnc3c2CCC1=O
• InChI: InChI=1S/C38H41F2N5O4/c1-37(2)15-6-16-38(3,24-8-5-7-23(17-24)9-14-33(47)48)31-20-41-36(44-31)27-18-25(10-12-28(27)39)49-35-26(11-13-32(46)45(4)21-37)34-30(19-29(35)40)42-22-43-34/h5,7-8,10,12,17-20,22H,6,9,11,13-16,21H2,1-4H3,(H,41,44)(H,42,43)(H,47,48)
• InChIKey: PIBAWALUORNBHZ-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 124.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.77
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3-(23,29-difluoro-6,10,10,12-tetramethyl-13-oxo-25-oxa-3,12,18,20,31-pentazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2,4,16,18,21,23,26(30),27-nonaen-6-yl)phenyl]propanoic acid?

The IUPAC name of 3-[3-(23,29-difluoro-6,10,10,12-tetramethyl-13-oxo-25-oxa-3,12,18,20,31-pentazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2,4,16,18,21,23,26(30),27-nonaen-6-yl)phenyl]propanoic acid (CID 174249932) is 3-[3-(23,29-difluoro-6,10,10,12-tetramethyl-13-oxo-25-oxa-3,12,18,20,31-pentazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2,4,16,18,21,23,26(30),27-nonaen-6-yl)phenyl]propanoic acid.

What is the SMILES notation for 3-[3-(23,29-difluoro-6,10,10,12-tetramethyl-13-oxo-25-oxa-3,12,18,20,31-pentazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2,4,16,18,21,23,26(30),27-nonaen-6-yl)phenyl]propanoic acid?

The canonical SMILES for 3-[3-(23,29-difluoro-6,10,10,12-tetramethyl-13-oxo-25-oxa-3,12,18,20,31-pentazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2,4,16,18,21,23,26(30),27-nonaen-6-yl)phenyl]propanoic acid is CN1CC(C)(C)CCCC(C)(c2cccc(CCC(=O)O)c2)c2cnc([nH]2)-c2cc(ccc2F)Oc2c(F)cc3[nH]cnc3c2CCC1=O.

What is the InChIKey of 3-[3-(23,29-difluoro-6,10,10,12-tetramethyl-13-oxo-25-oxa-3,12,18,20,31-pentazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2,4,16,18,21,23,26(30),27-nonaen-6-yl)phenyl]propanoic acid?

The InChIKey is PIBAWALUORNBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41F2N5O4/c1-37(2)15-6-16-38(3,24-8-5-7-23(17-24)9-14-33(47)48)31-20-41-36(44-31)27-18-25(10-12-28(27)39)49-35-26(11-13-32(46)45(4)21-37)34-30(19-29(35)40)42-22-43-34/h5,7-8,10,12,17-20,22H,6,9,11,13-16,21H2,1-4H3,(H,41,44)(H,42,43)(H,47,48).

What are the key properties of 3-[3-(23,29-difluoro-6,10,10,12-tetramethyl-13-oxo-25-oxa-3,12,18,20,31-pentazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2,4,16,18,21,23,26(30),27-nonaen-6-yl)phenyl]propanoic acid?

3-[3-(23,29-difluoro-6,10,10,12-tetramethyl-13-oxo-25-oxa-3,12,18,20,31-pentazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2,4,16,18,21,23,26(30),27-nonaen-6-yl)phenyl]propanoic acid has a molecular weight of 669.77 g/mol, XLogP of 7.95, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(23,29-difluoro-6,10,10,12-tetramethyl-13-oxo-25-oxa-3,12,18,20,31-pentazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2,4,16,18,21,23,26(30),27-nonaen-6-yl)phenyl]propanoic acid is sourced from PubChem (CID 174249932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).