2-[(17S)-4,5,29,30-tetrafluoro-15-methyl-2-oxo-12-oxa-1-azapentacyclo[16.5.3.23,6.213,16.021,25]triaconta-3,5,13,15,18(26),19,21(25),27,29-nonaen-17-yl]propanoic acid

C32H31F4NO4 — CID 166177968

IUPAC2-[(17S)-4,5,29,30-tetrafluoro-15-methyl-2-oxo-12-oxa-1-azapentacyclo[16.5.3.23,6.213,16.021,25]triaconta-3,5,13,15,18(26),19,21(25),27,29-nonaen-17-yl]propanoic acid
SMILESCc1cc2ccc1[C@@H](C(C)C(=O)O)c1ccc3c(c1)CN(CC3)C(=O)c1c(F)c(F)c(c(F)c1F)CCCCCO2
InChIInChI=1S/C32H31F4NO4/c1-17-14-22-9-10-23(17)25(18(2)32(39)40)20-8-7-19-11-12-37(16-21(19)15-20)31(38)26-29(35)27(33)24(28(34)30(26)36)6-4-3-5-13-41-22/h7-10,14-15,18,25H,3-6,11-13,16H2,1-2H3,(H,39,40)/t18?,25-/m0/s1
InChIKeyXSSCSGFATLMXSS-LYIYLXCWSA-N
MW569.60 g/mol
LogP6.71
Rot. Bonds2

About 2-[(17S)-4,5,29,30-tetrafluoro-15-methyl-2-oxo-12-oxa-1-azapentacyclo[16.5.3.23,6.213,16.021,25]triaconta-3,5,13,15,18(26),19,21(25),27,29-nonaen-17-yl]propanoic acid

2-[(17S)-4,5,29,30-tetrafluoro-15-methyl-2-oxo-12-oxa-1-azapentacyclo[16.5.3.23,6.213,16.021,25]triaconta-3,5,13,15,18(26),19,21(25),27,29-nonaen-17-yl]propanoic acid (PubChem CID 166177968) has the molecular formula C32H31F4NO4 and a molecular weight of 569.60 g/mol. Its IUPAC name is 2-[(17S)-4,5,29,30-tetrafluoro-15-methyl-2-oxo-12-oxa-1-azapentacyclo[16.5.3.23,6.213,16.021,25]triaconta-3,5,13,15,18(26),19,21(25),27,29-nonaen-17-yl]propanoic acid.

Molecular Properties

Compound Name2-[(17S)-4,5,29,30-tetrafluoro-15-methyl-2-oxo-12-oxa-1-azapentacyclo[16.5.3.23,6.213,16.021,25]triaconta-3,5,13,15,18(26),19,21(25),27,29-nonaen-17-yl]propanoic acid
PubChem CID166177968
Molecular FormulaC32H31F4NO4
Molecular Weight569.60 g/mol
Exact Mass569.22
IUPAC Name2-[(17S)-4,5,29,30-tetrafluoro-15-methyl-2-oxo-12-oxa-1-azapentacyclo[16.5.3.23,6.213,16.021,25]triaconta-3,5,13,15,18(26),19,21(25),27,29-nonaen-17-yl]propanoic acid
SMILESCc1cc2ccc1[C@@H](C(C)C(=O)O)c1ccc3c(c1)CN(CC3)C(=O)c1c(F)c(F)c(c(F)c1F)CCCCCO2
InChIInChI=1S/C32H31F4NO4/c1-17-14-22-9-10-23(17)25(18(2)32(39)40)20-8-7-19-11-12-37(16-21(19)15-20)31(38)26-29(35)27(33)24(28(34)30(26)36)6-4-3-5-13-41-22/h7-10,14-15,18,25H,3-6,11-13,16H2,1-2H3,(H,39,40)/t18?,25-/m0/s1
InChIKeyXSSCSGFATLMXSS-LYIYLXCWSA-N
XLogP6.71
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.60
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2-[(17S)-4,5,29,30-tetrafluoro-15-methyl-2-oxo-12-oxa-1-azapentacyclo[16.5.3.23,6.213,16.021,25]triaconta-3,5,13,15,18(26),19,21(25),27,29-nonaen-17-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(17S)-4,5,29,30-tetrafluoro-15-methyl-2-oxo-12-oxa-1-azapentacyclo[16.5.3.23,6.213,16.021,25]triaconta-3,5,13,15,18(26),19,21(25),27,29-nonaen-17-yl]propanoic acid?
The IUPAC name of 2-[(17S)-4,5,29,30-tetrafluoro-15-methyl-2-oxo-12-oxa-1-azapentacyclo[16.5.3.23,6.213,16.021,25]triaconta-3,5,13,15,18(26),19,21(25),27,29-nonaen-17-yl]propanoic acid (CID 166177968) is 2-[(17S)-4,5,29,30-tetrafluoro-15-methyl-2-oxo-12-oxa-1-azapentacyclo[16.5.3.23,6.213,16.021,25]triaconta-3,5,13,15,18(26),19,21(25),27,29-nonaen-17-yl]propanoic acid.
What is the SMILES notation for 2-[(17S)-4,5,29,30-tetrafluoro-15-methyl-2-oxo-12-oxa-1-azapentacyclo[16.5.3.23,6.213,16.021,25]triaconta-3,5,13,15,18(26),19,21(25),27,29-nonaen-17-yl]propanoic acid?
The canonical SMILES for 2-[(17S)-4,5,29,30-tetrafluoro-15-methyl-2-oxo-12-oxa-1-azapentacyclo[16.5.3.23,6.213,16.021,25]triaconta-3,5,13,15,18(26),19,21(25),27,29-nonaen-17-yl]propanoic acid is Cc1cc2ccc1[C@@H](C(C)C(=O)O)c1ccc3c(c1)CN(CC3)C(=O)c1c(F)c(F)c(c(F)c1F)CCCCCO2.
What is the InChIKey of 2-[(17S)-4,5,29,30-tetrafluoro-15-methyl-2-oxo-12-oxa-1-azapentacyclo[16.5.3.23,6.213,16.021,25]triaconta-3,5,13,15,18(26),19,21(25),27,29-nonaen-17-yl]propanoic acid?
The InChIKey is XSSCSGFATLMXSS-LYIYLXCWSA-N. The full InChI is InChI=1S/C32H31F4NO4/c1-17-14-22-9-10-23(17)25(18(2)32(39)40)20-8-7-19-11-12-37(16-21(19)15-20)31(38)26-29(35)27(33)24(28(34)30(26)36)6-4-3-5-13-41-22/h7-10,14-15,18,25H,3-6,11-13,16H2,1-2H3,(H,39,40)/t18?,25-/m0/s1.
What are the key properties of 2-[(17S)-4,5,29,30-tetrafluoro-15-methyl-2-oxo-12-oxa-1-azapentacyclo[16.5.3.23,6.213,16.021,25]triaconta-3,5,13,15,18(26),19,21(25),27,29-nonaen-17-yl]propanoic acid?
2-[(17S)-4,5,29,30-tetrafluoro-15-methyl-2-oxo-12-oxa-1-azapentacyclo[16.5.3.23,6.213,16.021,25]triaconta-3,5,13,15,18(26),19,21(25),27,29-nonaen-17-yl]propanoic acid has a molecular weight of 569.60 g/mol, XLogP of 6.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(17S)-4,5,29,30-tetrafluoro-15-methyl-2-oxo-12-oxa-1-azapentacyclo[16.5.3.23,6.213,16.021,25]triaconta-3,5,13,15,18(26),19,21(25),27,29-nonaen-17-yl]propanoic acid is sourced from PubChem (CID 166177968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).