2-[(17R)-4,5,29,30-tetrafluoro-2-oxo-12-oxa-1,14,28-triazapentacyclo[16.5.3.23,6.213,16.021,25]triaconta-3,5,13(28),14,16(27),18(26),19,21(25),29-nonaen-17-yl]acetic acid

C28H25F4N3O4 — CID 166177969

IUPAC2-[(17R)-4,5,29,30-tetrafluoro-2-oxo-12-oxa-1,14,28-triazapentacyclo[16.5.3.23,6.213,16.021,25]triaconta-3,5,13(28),14,16(27),18(26),19,21(25),29-nonaen-17-yl]acetic acid
SMILESO=C(O)C[C@H]1c2cnc(nc2)OCCCCCc2c(F)c(F)c(c(F)c2F)C(=O)N2CCc3ccc1cc3C2
InChIInChI=1S/C28H25F4N3O4/c29-23-19-4-2-1-3-9-39-28-33-12-18(13-34-28)20(11-21(36)37)16-6-5-15-7-8-35(14-17(15)10-16)27(38)22(25(23)31)26(32)24(19)30/h5-6,10,12-13,20H,1-4,7-9,11,14H2,(H,36,37)/t20-/m1/s1
InChIKeyMCRMQXORHMGLQE-HXUWFJFHSA-N
MW543.52 g/mol
LogP4.94
Rot. Bonds2

About 2-[(17R)-4,5,29,30-tetrafluoro-2-oxo-12-oxa-1,14,28-triazapentacyclo[16.5.3.23,6.213,16.021,25]triaconta-3,5,13(28),14,16(27),18(26),19,21(25),29-nonaen-17-yl]acetic acid

2-[(17R)-4,5,29,30-tetrafluoro-2-oxo-12-oxa-1,14,28-triazapentacyclo[16.5.3.23,6.213,16.021,25]triaconta-3,5,13(28),14,16(27),18(26),19,21(25),29-nonaen-17-yl]acetic acid (PubChem CID 166177969) has the molecular formula C28H25F4N3O4 and a molecular weight of 543.52 g/mol. Its IUPAC name is 2-[(17R)-4,5,29,30-tetrafluoro-2-oxo-12-oxa-1,14,28-triazapentacyclo[16.5.3.23,6.213,16.021,25]triaconta-3,5,13(28),14,16(27),18(26),19,21(25),29-nonaen-17-yl]acetic acid.

Molecular Properties

Compound Name2-[(17R)-4,5,29,30-tetrafluoro-2-oxo-12-oxa-1,14,28-triazapentacyclo[16.5.3.23,6.213,16.021,25]triaconta-3,5,13(28),14,16(27),18(26),19,21(25),29-nonaen-17-yl]acetic acid
PubChem CID166177969
Molecular FormulaC28H25F4N3O4
Molecular Weight543.52 g/mol
Exact Mass543.18
IUPAC Name2-[(17R)-4,5,29,30-tetrafluoro-2-oxo-12-oxa-1,14,28-triazapentacyclo[16.5.3.23,6.213,16.021,25]triaconta-3,5,13(28),14,16(27),18(26),19,21(25),29-nonaen-17-yl]acetic acid
SMILESO=C(O)C[C@H]1c2cnc(nc2)OCCCCCc2c(F)c(F)c(c(F)c2F)C(=O)N2CCc3ccc1cc3C2
InChIInChI=1S/C28H25F4N3O4/c29-23-19-4-2-1-3-9-39-28-33-12-18(13-34-28)20(11-21(36)37)16-6-5-15-7-8-35(14-17(15)10-16)27(38)22(25(23)31)26(32)24(19)30/h5-6,10,12-13,20H,1-4,7-9,11,14H2,(H,36,37)/t20-/m1/s1
InChIKeyMCRMQXORHMGLQE-HXUWFJFHSA-N
XLogP4.94
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.52
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(17R)-4,5,29,30-tetrafluoro-2-oxo-12-oxa-1,14,28-triazapentacyclo[16.5.3.23,6.213,16.021,25]triaconta-3,5,13(28),14,16(27),18(26),19,21(25),29-nonaen-17-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(17R)-4,5,29,30-tetrafluoro-2-oxo-12-oxa-1,14,28-triazapentacyclo[16.5.3.23,6.213,16.021,25]triaconta-3,5,13(28),14,16(27),18(26),19,21(25),29-nonaen-17-yl]acetic acid?
The IUPAC name of 2-[(17R)-4,5,29,30-tetrafluoro-2-oxo-12-oxa-1,14,28-triazapentacyclo[16.5.3.23,6.213,16.021,25]triaconta-3,5,13(28),14,16(27),18(26),19,21(25),29-nonaen-17-yl]acetic acid (CID 166177969) is 2-[(17R)-4,5,29,30-tetrafluoro-2-oxo-12-oxa-1,14,28-triazapentacyclo[16.5.3.23,6.213,16.021,25]triaconta-3,5,13(28),14,16(27),18(26),19,21(25),29-nonaen-17-yl]acetic acid.
What is the SMILES notation for 2-[(17R)-4,5,29,30-tetrafluoro-2-oxo-12-oxa-1,14,28-triazapentacyclo[16.5.3.23,6.213,16.021,25]triaconta-3,5,13(28),14,16(27),18(26),19,21(25),29-nonaen-17-yl]acetic acid?
The canonical SMILES for 2-[(17R)-4,5,29,30-tetrafluoro-2-oxo-12-oxa-1,14,28-triazapentacyclo[16.5.3.23,6.213,16.021,25]triaconta-3,5,13(28),14,16(27),18(26),19,21(25),29-nonaen-17-yl]acetic acid is O=C(O)C[C@H]1c2cnc(nc2)OCCCCCc2c(F)c(F)c(c(F)c2F)C(=O)N2CCc3ccc1cc3C2.
What is the InChIKey of 2-[(17R)-4,5,29,30-tetrafluoro-2-oxo-12-oxa-1,14,28-triazapentacyclo[16.5.3.23,6.213,16.021,25]triaconta-3,5,13(28),14,16(27),18(26),19,21(25),29-nonaen-17-yl]acetic acid?
The InChIKey is MCRMQXORHMGLQE-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H25F4N3O4/c29-23-19-4-2-1-3-9-39-28-33-12-18(13-34-28)20(11-21(36)37)16-6-5-15-7-8-35(14-17(15)10-16)27(38)22(25(23)31)26(32)24(19)30/h5-6,10,12-13,20H,1-4,7-9,11,14H2,(H,36,37)/t20-/m1/s1.
What are the key properties of 2-[(17R)-4,5,29,30-tetrafluoro-2-oxo-12-oxa-1,14,28-triazapentacyclo[16.5.3.23,6.213,16.021,25]triaconta-3,5,13(28),14,16(27),18(26),19,21(25),29-nonaen-17-yl]acetic acid?
2-[(17R)-4,5,29,30-tetrafluoro-2-oxo-12-oxa-1,14,28-triazapentacyclo[16.5.3.23,6.213,16.021,25]triaconta-3,5,13(28),14,16(27),18(26),19,21(25),29-nonaen-17-yl]acetic acid has a molecular weight of 543.52 g/mol, XLogP of 4.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(17R)-4,5,29,30-tetrafluoro-2-oxo-12-oxa-1,14,28-triazapentacyclo[16.5.3.23,6.213,16.021,25]triaconta-3,5,13(28),14,16(27),18(26),19,21(25),29-nonaen-17-yl]acetic acid is sourced from PubChem (CID 166177969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).