(3R,4R)-3-[4-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]-4-fluoropyrrolidine-1-carboxylic acid

C27H27F2N9O5S — CID 135346545

IUPAC(3R,4R)-3-[4-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]-4-fluoropyrrolidine-1-carboxylic acid
SMILESNc1nc2c(sc(=O)n2CCN2CCN(c3ccc(O[C@@H]4CN(C(=O)O)C[C@H]4F)cc3F)CC2)c2nc(-c3ccco3)nn12
InChIInChI=1S/C27H27F2N9O5S/c28-16-12-15(43-20-14-36(26(39)40)13-17(20)29)3-4-18(16)35-8-5-34(6-9-35)7-10-37-23-21(44-27(37)41)24-31-22(19-2-1-11-42-19)33-38(24)25(30)32-23/h1-4,11-12,17,20H,5-10,13-14H2,(H2,30,32)(H,39,40)/t17-,20-/m1/s1
InChIKeyCTWYICGOYXTRHX-YLJYHZDGSA-N
MW627.63 g/mol
LogP2.38
Rot. Bonds7

About (3R,4R)-3-[4-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]-4-fluoropyrrolidine-1-carboxylic acid

(3R,4R)-3-[4-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]-4-fluoropyrrolidine-1-carboxylic acid (PubChem CID 135346545) has the molecular formula C27H27F2N9O5S and a molecular weight of 627.63 g/mol. Its IUPAC name is (3R,4R)-3-[4-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]-4-fluoropyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-3-[4-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]-4-fluoropyrrolidine-1-carboxylic acid
PubChem CID135346545
Molecular FormulaC27H27F2N9O5S
Molecular Weight627.63 g/mol
Exact Mass627.18
IUPAC Name(3R,4R)-3-[4-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]-4-fluoropyrrolidine-1-carboxylic acid
SMILESNc1nc2c(sc(=O)n2CCN2CCN(c3ccc(O[C@@H]4CN(C(=O)O)C[C@H]4F)cc3F)CC2)c2nc(-c3ccco3)nn12
InChIInChI=1S/C27H27F2N9O5S/c28-16-12-15(43-20-14-36(26(39)40)13-17(20)29)3-4-18(16)35-8-5-34(6-9-35)7-10-37-23-21(44-27(37)41)24-31-22(19-2-1-11-42-19)33-38(24)25(30)32-23/h1-4,11-12,17,20H,5-10,13-14H2,(H2,30,32)(H,39,40)/t17-,20-/m1/s1
InChIKeyCTWYICGOYXTRHX-YLJYHZDGSA-N
XLogP2.38
TPSA160.49 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.63
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze (3R,4R)-3-[4-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]-4-fluoropyrrolidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-[4-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]-4-fluoropyrrolidine-1-carboxylic acid?
The IUPAC name of (3R,4R)-3-[4-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]-4-fluoropyrrolidine-1-carboxylic acid (CID 135346545) is (3R,4R)-3-[4-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]-4-fluoropyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3R,4R)-3-[4-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]-4-fluoropyrrolidine-1-carboxylic acid?
The canonical SMILES for (3R,4R)-3-[4-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]-4-fluoropyrrolidine-1-carboxylic acid is Nc1nc2c(sc(=O)n2CCN2CCN(c3ccc(O[C@@H]4CN(C(=O)O)C[C@H]4F)cc3F)CC2)c2nc(-c3ccco3)nn12.
What is the InChIKey of (3R,4R)-3-[4-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]-4-fluoropyrrolidine-1-carboxylic acid?
The InChIKey is CTWYICGOYXTRHX-YLJYHZDGSA-N. The full InChI is InChI=1S/C27H27F2N9O5S/c28-16-12-15(43-20-14-36(26(39)40)13-17(20)29)3-4-18(16)35-8-5-34(6-9-35)7-10-37-23-21(44-27(37)41)24-31-22(19-2-1-11-42-19)33-38(24)25(30)32-23/h1-4,11-12,17,20H,5-10,13-14H2,(H2,30,32)(H,39,40)/t17-,20-/m1/s1.
What are the key properties of (3R,4R)-3-[4-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]-4-fluoropyrrolidine-1-carboxylic acid?
(3R,4R)-3-[4-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]-4-fluoropyrrolidine-1-carboxylic acid has a molecular weight of 627.63 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-[4-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]-4-fluoropyrrolidine-1-carboxylic acid is sourced from PubChem (CID 135346545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).